/9H2O/9Agua-solo/water CONF58

JOB |

Atomic coordinates [Å]

27
/9H2O/9Agua-solo/water CONF58_orca
O	0.488331	-0.147767	1.660322
H	0.090254	0.643833	1.242328
H	0.511477	-0.816205	0.941208
H	-1.060326	-0.768297	2.418921
H	1.107182	-0.311223	-3.239344
H	2.280933	0.308875	1.296206
O	0.586210	-1.974294	-0.424838
H	0.688874	-1.360667	-1.184023
O	-0.589478	2.001746	0.276229
H	-1.176527	1.518779	-0.355132
H	1.410934	-2.467868	-0.374689
H	-1.131702	2.692350	0.673357
O	0.692535	-0.117239	-2.392383
H	1.184692	0.648792	-2.010458
O	-1.938137	-1.136427	2.642848
H	-2.477743	-0.359285	2.841001
O	3.144193	0.566549	0.924233
H	3.461147	1.261688	1.521966
O	-1.966510	0.514567	-1.499520
H	-2.172033	-0.286125	-0.975045
H	-1.160324	0.279173	-1.987132
O	-2.371803	-1.824729	-0.026005
H	-2.313771	-1.570432	0.919534
H	-1.481966	-2.145002	-0.224083
O	1.861287	1.975061	-1.131432
H	1.038464	2.192410	-0.658781
H	2.396201	1.508707	-0.457995

Atom		x	y	z	BASIS SET
Atom		x	y	z	TYPE	(Primitive) / [Contracted]

MOLECULAR INFO


Multiplicity	1
Charge	0

Bond distances

Atom1	Atom2	Distance
O1	H3	0.982074
O1	H2	0.979701
H4	O15	0.977863
H5	O13	0.962759
H6	O17	0.974668
O7	H11	0.962445
O7	H8	0.981550
O9	H12	0.963666
O9	H10	0.988180
O13	H14	0.987365
O15	H16	0.966638
O17	H18	0.970032
O19	H20	0.978990
O19	H21	0.971139
O22	H23	0.980856
O22	H24	0.966240
O25	H27	0.978333
O25	H26	0.973487

Solvation input


CPCM Dielectric	-0.07213337Eh
Parameters:
Epsilon	78.3550
Refrac	1.3328
Epsilon function type	CPCM
Radii (Å):
O	1.5200
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-686.59349304	Eh
Nuclear Repulsion	611.20656098	Eh
Electronic Energy	-1297.80005402	Eh
One Electron Energy	-2164.08283362	Eh
Two Electron Energy	866.28277960	Eh
Potential Energy	-1368.81885012	Eh
Kinetic Energy	682.22535709	Eh
Virial Ratio	2.00640278

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	1.15075	0.16050	1.31125
y	1.04425	0.01278	1.05703
z	0.27379	-0.03552	0.23827
μ [Debye]			4.32365

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-686.59349304	Eh
Dispersion correction	-0.01092513	Eh
Final Single Point Energy	-686.52293539	Eh
CPCM Dielectric	-0.07213337	Eh
Nuclear Repulsion	611.20656098	Eh

JOB |

Atomic coordinates [Å]

27
/9H2O/9Agua-solo/water CONF58_orca
O	0.491544	-0.148488	1.660170
H	0.092814	0.641855	1.240030
H	0.517491	-0.817767	0.941834
H	-1.057029	-0.769077	2.418876
H	1.108874	-0.311566	-3.238143
H	2.283212	0.305486	1.297817
O	0.583813	-1.973880	-0.423332
H	0.689665	-1.358625	-1.182061
O	-0.588999	2.000193	0.279641
H	-1.174991	1.516931	-0.352467
H	1.403581	-2.475622	-0.378273
H	-1.133023	2.684511	0.681897
O	0.692293	-0.117835	-2.392709
H	1.185522	0.646423	-2.008058
O	-1.939810	-1.128512	2.638232
H	-2.473422	-0.349895	2.826766
O	3.142687	0.577054	0.924732
H	3.452180	1.266390	1.521864
O	-1.964800	0.516563	-1.495395
H	-2.171256	-0.284237	-0.969964
H	-1.160513	0.277954	-1.985387
O	-2.372209	-1.823657	-0.027637
H	-2.315084	-1.575814	0.918131
H	-1.482867	-2.146312	-0.226093
O	1.858592	1.973301	-1.134227
H	1.038584	2.193232	-0.657464
H	2.395558	1.508339	-0.461478

Atom		x	y	z	BASIS SET
Atom		x	y	z	TYPE	(Primitive) / [Contracted]

MOLECULAR INFO


Multiplicity	1
Charge	0

Bond distances

Atom1	Atom2	Distance
O1	H3	0.982148
O1	H2	0.979870
H4	O15	0.978066
H5	O13	0.962201
H6	O17	0.975520
O7	H11	0.962182
O7	H8	0.982554
O9	H12	0.962322
O9	H10	0.988175
O13	H14	0.987584
O15	H16	0.962565
O17	H18	0.963087
O19	H20	0.979787
O19	H21	0.971547
O22	H23	0.979370
O22	H24	0.966654
O25	H27	0.978322
O25	H26	0.973697

Solvation input


CPCM Dielectric	-0.07175595Eh
Parameters:
Epsilon	78.3550
Refrac	1.3328
Epsilon function type	CPCM
Radii (Å):
O	1.5200
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-686.59372552	Eh
Nuclear Repulsion	611.52770153	Eh
Electronic Energy	-1298.12142705	Eh
One Electron Energy	-2164.70748428	Eh
Two Electron Energy	866.58605723	Eh
Potential Energy	-1368.83618061	Eh
Kinetic Energy	682.24245509	Eh
Virial Ratio	2.00637789

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	1.15954	0.16025	1.31979
y	1.00110	0.01395	1.01506
z	0.27375	-0.03596	0.23779
μ [Debye]			4.27500

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-686.59372552	Eh
Dispersion correction	-0.01093471	Eh
Final Single Point Energy	-686.52311485	Eh
CPCM Dielectric	-0.07175595	Eh
Nuclear Repulsion	611.52770153	Eh

JOB |

Atomic coordinates [Å]

27
/9H2O/9Agua-solo/water CONF58_orca
O	0.497706	-0.152467	1.659755
H	0.098361	0.638448	1.240534
H	0.520716	-0.821644	0.941123
H	-1.054840	-0.765751	2.414231
H	1.111791	-0.312945	-3.235692
H	2.281090	0.311869	1.298054
O	0.580885	-1.974348	-0.422136
H	0.687711	-1.360000	-1.182198
O	-0.587365	1.995968	0.285713
H	-1.172742	1.513007	-0.347637
H	1.395150	-2.485614	-0.383924
H	-1.133559	2.673768	0.694954
O	0.693277	-0.119913	-2.391271
H	1.182726	0.647422	-2.006838
O	-1.939788	-1.119541	2.633619
H	-2.471756	-0.338791	2.810178
O	3.140755	0.585347	0.926646
H	3.446628	1.275885	1.519899
O	-1.962853	0.517289	-1.488662
H	-2.170048	-0.285757	-0.965860
H	-1.160072	0.278146	-1.981269
O	-2.373062	-1.825874	-0.029740
H	-2.314439	-1.571984	0.913576
H	-1.482945	-2.146626	-0.228852
O	1.857106	1.969982	-1.136414
H	1.037752	2.192318	-0.659487
H	2.394246	1.508721	-0.460992

Atom		x	y	z	BASIS SET
Atom		x	y	z	TYPE	(Primitive) / [Contracted]

MOLECULAR INFO


Multiplicity	1
Charge	0

Bond distances

Atom1	Atom2	Distance
O1	H3	0.982222
O1	H2	0.980188
H4	O15	0.977973
H5	O13	0.962009
H6	O17	0.975581
O7	H11	0.962227
O7	H8	0.983122
O9	H12	0.961883
O9	H10	0.988458
O13	H14	0.988004
O15	H16	0.961111
O17	H18	0.960391
O19	H20	0.980375
O19	H21	0.971755
O22	H23	0.978643
O22	H24	0.966869
O25	H27	0.978507
O25	H26	0.973773

Solvation input


CPCM Dielectric	-0.07178548Eh
Parameters:
Epsilon	78.3550
Refrac	1.3328
Epsilon function type	CPCM
Radii (Å):
O	1.5200
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-686.59390295	Eh
Nuclear Repulsion	611.91765714	Eh
Electronic Energy	-1298.51156009	Eh
One Electron Energy	-2165.47506290	Eh
Two Electron Energy	866.96350281	Eh
Potential Energy	-1368.85416768	Eh
Kinetic Energy	682.26026474	Eh
Virial Ratio	2.00635188

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	1.15069	0.15944	1.31013
y	0.99683	0.01379	1.01061
z	0.25369	-0.03770	0.21599
μ [Debye]			4.24140

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-686.59390295	Eh
Dispersion correction	-0.01095035	Eh
Final Single Point Energy	-686.52316612	Eh
CPCM Dielectric	-0.07178548	Eh
Nuclear Repulsion	611.91765714	Eh

JOB |

Atomic coordinates [Å]

27
/9H2O/9Agua-solo/water CONF58_orca
O	0.506885	-0.158314	1.658495
H	0.105395	0.632285	1.239960
H	0.528546	-0.827901	0.939692
H	-1.051876	-0.757961	2.406799
H	1.113468	-0.315474	-3.232506
H	2.279195	0.317986	1.298717
O	0.573789	-1.977314	-0.423396
H	0.683768	-1.361872	-1.182684
O	-0.585301	1.989023	0.295329
H	-1.171427	1.505571	-0.337699
H	1.383444	-2.496106	-0.389086
H	-1.132882	2.661202	0.711688
O	0.693644	-0.121672	-2.388946
H	1.186249	0.642995	-2.001707
O	-1.939538	-1.105643	2.624489
H	-2.469562	-0.321788	2.791184
O	3.136881	0.599080	0.927594
H	3.438897	1.291006	1.520410
O	-1.960451	0.519317	-1.480409
H	-2.168980	-0.285462	-0.960023
H	-1.159131	0.279034	-1.974875
O	-2.372465	-1.826087	-0.035554
H	-2.315573	-1.574750	0.908230
H	-1.482579	-2.148816	-0.233382
O	1.853647	1.968019	-1.140114
H	1.035962	2.191368	-0.660987
H	2.392451	1.509148	-0.463899

Atom		x	y	z	BASIS SET
Atom		x	y	z	TYPE	(Primitive) / [Contracted]

MOLECULAR INFO


Multiplicity	1
Charge	0

Bond distances

Atom1	Atom2	Distance
O1	H3	0.982595
O1	H2	0.980516
H4	O15	0.977863
H5	O13	0.961980
H6	O17	0.975895
O7	H11	0.962218
O7	H8	0.983556
O9	H12	0.961782
O9	H10	0.988936
O13	H14	0.988600
O15	H16	0.960802
O17	H18	0.959899
O19	H20	0.980793
O19	H21	0.971775
O22	H23	0.978333
O22	H24	0.967051
O25	H27	0.978846
O25	H26	0.973682

Solvation input


CPCM Dielectric	-0.07171504Eh
Parameters:
Epsilon	78.3550
Refrac	1.3328
Epsilon function type	CPCM
Radii (Å):
O	1.5200
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-686.59418690	Eh
Nuclear Repulsion	612.49978603	Eh
Electronic Energy	-1299.09397293	Eh
One Electron Energy	-2166.63204690	Eh
Two Electron Energy	867.53807398	Eh
Potential Energy	-1368.85379537	Eh
Kinetic Energy	682.25960848	Eh
Virial Ratio	2.00635327

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	1.14964	0.15948	1.30912
y	0.97190	0.01175	0.98365
z	0.25375	-0.03811	0.21564
μ [Debye]			4.19809

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-686.5941869	Eh
Dispersion correction	-0.01097215	Eh
Final Single Point Energy	-686.52321975	Eh
CPCM Dielectric	-0.07171504	Eh
Nuclear Repulsion	612.49978603	Eh

JOB |

Atomic coordinates [Å]

27
/9H2O/9Agua-solo/water CONF58_orca
O	0.528237	-0.172233	1.655401
H	0.122975	0.618447	1.239056
H	0.544964	-0.842733	0.936204
H	-1.044880	-0.744581	2.389777
H	1.117993	-0.322951	-3.224580
H	2.274939	0.333779	1.300449
O	0.557846	-1.985945	-0.426169
H	0.673865	-1.369009	-1.184125
O	-0.580194	1.971319	0.319912
H	-1.167083	1.490526	-0.316303
H	1.356569	-2.522437	-0.401735
H	-1.130891	2.631108	0.752402
O	0.696223	-0.129262	-2.381903
H	1.183531	0.641336	-1.996342
O	-1.941107	-1.073442	2.603295
H	-2.462638	-0.278069	2.746127
O	3.129641	0.629135	0.931014
H	3.421346	1.328704	1.521735
O	-1.955322	0.521168	-1.459658
H	-2.166836	-0.290188	-0.949028
H	-1.157316	0.281563	-1.959702
O	-2.372507	-1.832691	-0.047971
H	-2.314590	-1.569243	0.892424
H	-1.480143	-2.150141	-0.245181
O	1.846931	1.962217	-1.146565
H	1.032309	2.189728	-0.664678
H	2.388669	1.510665	-0.466515

Atom		x	y	z	BASIS SET
Atom		x	y	z	TYPE	(Primitive) / [Contracted]

MOLECULAR INFO


Multiplicity	1
Charge	0

Bond distances

Atom1	Atom2	Distance
O1	H3	0.983410
O1	H2	0.981201
H4	O15	0.978245
H5	O13	0.962034
H6	O17	0.976848
O7	H11	0.962486
O7	H8	0.984158
O9	H12	0.962100
O9	H10	0.990136
O13	H14	0.989923
O15	H16	0.961776
O17	H18	0.960958
O19	H21	0.971735
O19	H20	0.981723
O22	H23	0.978316
O22	H24	0.967460
O25	H27	0.979718
O25	H26	0.973440

Solvation input


CPCM Dielectric	-0.07182508Eh
Parameters:
Epsilon	78.3550
Refrac	1.3328
Epsilon function type	CPCM
Radii (Å):
O	1.5200
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-686.59477444	Eh
Nuclear Repulsion	613.71323155	Eh
Electronic Energy	-1300.30800598	Eh
One Electron Energy	-2169.04188336	Eh
Two Electron Energy	868.73387737	Eh
Potential Energy	-1368.85142057	Eh
Kinetic Energy	682.25664613	Eh
Virial Ratio	2.00635850

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	1.14307	0.16079	1.30386
y	0.96218	0.00784	0.97002
z	0.22913	-0.04026	0.18887
μ [Debye]			4.15851

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-686.59477444	Eh
Dispersion correction	-0.01102168	Eh
Final Single Point Energy	-686.52330961	Eh
CPCM Dielectric	-0.07182508	Eh
Nuclear Repulsion	613.71323155	Eh

JOB |

Atomic coordinates [Å]

27
/9H2O/9Agua-solo/water CONF58_orca
O	0.551966	-0.185826	1.651546
H	0.141106	0.605033	1.238755
H	0.558573	-0.858058	0.933070
H	-1.036692	-0.737407	2.374006
H	1.121270	-0.332680	-3.215986
H	2.276041	0.345386	1.300129
O	0.540467	-1.994713	-0.429746
H	0.665060	-1.376697	-1.186108
O	-0.573583	1.953870	0.345844
H	-1.163643	1.473807	-0.289686
H	1.322415	-2.558136	-0.419821
H	-1.129582	2.594469	0.802601
O	0.696733	-0.137179	-2.374966
H	1.184575	0.633691	-1.987899
O	-1.945983	-1.036632	2.581701
H	-2.450843	-0.221782	2.689465
O	3.125845	0.663617	0.934187
H	3.396805	1.374715	1.524540
O	-1.950559	0.523366	-1.438114
H	-2.167558	-0.297429	-0.943110
H	-1.157636	0.285477	-1.946809
O	-2.369768	-1.838846	-0.060478
H	-2.312403	-1.564836	0.877504
H	-1.474882	-2.152296	-0.255360
O	1.839967	1.956737	-1.152666
H	1.028633	2.190875	-0.669145
H	2.386293	1.518118	-0.466081

Atom		x	y	z	BASIS SET
Atom		x	y	z	TYPE	(Primitive) / [Contracted]

MOLECULAR INFO


Multiplicity	1
Charge	0

Bond distances

Atom1	Atom2	Distance
O1	H3	0.983945
O1	H2	0.982171
H4	O15	0.979532
H5	O13	0.962168
H6	O17	0.978443
O7	H11	0.963840
O7	H8	0.984658
O9	H12	0.963394
O9	H10	0.991226
O13	H14	0.990985
O15	H16	0.964612
O17	H18	0.963118
O19	H21	0.971642
O19	H20	0.982762
O22	H23	0.978868
O22	H24	0.968014
O25	H27	0.980947
O25	H26	0.973076

Solvation input


CPCM Dielectric	-0.07192721Eh
Parameters:
Epsilon	78.3550
Refrac	1.3328
Epsilon function type	CPCM
Radii (Å):
O	1.5200
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-686.59528822	Eh
Nuclear Repulsion	614.83734588	Eh
Electronic Energy	-1301.43263410	Eh
One Electron Energy	-2171.27371624	Eh
Two Electron Energy	869.84108215	Eh
Potential Energy	-1368.82177903	Eh
Kinetic Energy	682.22649081	Eh
Virial Ratio	2.00640373

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	1.12982	0.16371	1.29352
y	0.92680	0.00241	0.92921
z	0.20431	-0.04218	0.16212
μ [Debye]			4.06919

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-686.59528822	Eh
Dispersion correction	-0.01106982	Eh
Final Single Point Energy	-686.52334436	Eh
CPCM Dielectric	-0.07192721	Eh
Nuclear Repulsion	614.83734588	Eh

JOB |

Atomic coordinates [Å]

27
/9H2O/9Agua-solo/water CONF58_orca
O	0.549237	-0.184268	1.651860
H	0.139214	0.607003	1.239054
H	0.556214	-0.856142	0.933687
H	-1.039457	-0.738076	2.377343
H	1.120156	-0.332693	-3.216866
H	2.279515	0.342726	1.298864
O	0.541892	-1.995098	-0.430617
H	0.666916	-1.376761	-1.186298
O	-0.574654	1.956000	0.342848
H	-1.164445	1.477395	-0.293553
H	1.323535	-2.556983	-0.419213
H	-1.130356	2.596291	0.798910
O	0.696013	-0.136601	-2.375758
H	1.183725	0.634238	-1.989616
O	-1.946930	-1.040173	2.583303
H	-2.450325	-0.227192	2.696313
O	3.129357	0.660241	0.933997
H	3.397261	1.371716	1.525421
O	-1.953117	0.522160	-1.442842
H	-2.168357	-0.297205	-0.945961
H	-1.159007	0.286061	-1.950155
O	-2.368379	-1.838949	-0.058463
H	-2.312485	-1.564702	0.879761
H	-1.472667	-2.150901	-0.252073
O	1.842172	1.958868	-1.150040
H	1.029770	2.191446	-0.667838
H	2.387816	1.518251	-0.464695

Atom		x	y	z	BASIS SET
Atom		x	y	z	TYPE	(Primitive) / [Contracted]

MOLECULAR INFO


Multiplicity	1
Charge	0

Bond distances

Atom1	Atom2	Distance
O1	H3	0.983481
O1	H2	0.982160
H4	O15	0.978361
H5	O13	0.962191
H6	O17	0.977842
O7	H11	0.962710
O7	H8	0.984391
O9	H12	0.962689
O9	H10	0.990920
O13	H14	0.990536
O15	H16	0.962869
O17	H18	0.963199
O19	H21	0.971452
O19	H20	0.982129
O22	H23	0.979081
O22	H24	0.968039
O25	H27	0.980596
O25	H26	0.972938

Solvation input


CPCM Dielectric	-0.07199854Eh
Parameters:
Epsilon	78.3550
Refrac	1.3328
Epsilon function type	CPCM
Radii (Å):
O	1.5200
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-686.59519862	Eh
Nuclear Repulsion	614.57646617	Eh
Electronic Energy	-1301.17166479	Eh
One Electron Energy	-2170.75620479	Eh
Two Electron Energy	869.58454000	Eh
Potential Energy	-1368.84422341	Eh
Kinetic Energy	682.24902479	Eh
Virial Ratio	2.00637036

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	1.12855	0.16513	1.29369
y	0.93234	0.00410	0.93644
z	0.21184	-0.04105	0.17080
μ [Debye]			4.08251

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-686.59519862	Eh
Dispersion correction	-0.011059	Eh
Final Single Point Energy	-686.52337558	Eh
CPCM Dielectric	-0.07199854	Eh
Nuclear Repulsion	614.57646617	Eh

JOB |

Atomic coordinates [Å]

27
/9H2O/9Agua-solo/water CONF58_orca
O	0.560416	-0.191030	1.651278
H	0.148362	0.600205	1.238840
H	0.565953	-0.863440	0.935096
H	-1.040861	-0.738191	2.376625
H	1.120771	-0.339673	-3.212578
H	2.290807	0.347479	1.296917
O	0.531167	-2.002755	-0.435547
H	0.663865	-1.383836	-1.189229
O	-0.573348	1.948192	0.354549
H	-1.164365	1.473419	-0.283063
H	1.294918	-2.587802	-0.436184
H	-1.133823	2.568871	0.830793
O	0.694983	-0.141035	-2.372817
H	1.181072	0.630779	-1.988344
O	-1.955610	-1.019046	2.573610
H	-2.439248	-0.191805	2.661068
O	3.136186	0.680237	0.936697
H	3.379960	1.399990	1.529800
O	-1.957577	0.520524	-1.440275
H	-2.171035	-0.301094	-0.948001
H	-1.164139	0.290177	-1.950350
O	-2.361242	-1.844863	-0.061114
H	-2.309750	-1.562396	0.875593
H	-1.460590	-2.147191	-0.250505
O	1.843280	1.961619	-1.147412
H	1.031482	2.195269	-0.665977
H	2.391049	1.523957	-0.462077

Atom		x	y	z	BASIS SET
Atom		x	y	z	TYPE	(Primitive) / [Contracted]

MOLECULAR INFO


Multiplicity	1
Charge	0

Bond distances

Atom1	Atom2	Distance
O1	H3	0.982386
O1	H2	0.982826
H4	O15	0.976959
H5	O13	0.962263
H6	O17	0.977319
O7	H11	0.962079
O7	H8	0.984229
O9	H12	0.962384
O9	H10	0.990585
O13	H14	0.989848
O15	H16	0.962228
O17	H18	0.963972
O19	H21	0.970969
O19	H20	0.981302
O22	H23	0.979724
O22	H24	0.968734
O25	H27	0.980450
O25	H26	0.972311

Solvation input


CPCM Dielectric	-0.07242002Eh
Parameters:
Epsilon	78.3550
Refrac	1.3328
Epsilon function type	CPCM
Radii (Å):
O	1.5200
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-686.59522913	Eh
Nuclear Repulsion	614.56517496	Eh
Electronic Energy	-1301.16040409	Eh
One Electron Energy	-2170.70204855	Eh
Two Electron Energy	869.54164446	Eh
Potential Energy	-1368.84641823	Eh
Kinetic Energy	682.25118910	Eh
Virial Ratio	2.00636722

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	1.12195	0.17345	1.29541
y	0.90813	0.00405	0.91219
z	0.20017	-0.04016	0.16001
μ [Debye]			4.04758

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-686.59522913	Eh
Dispersion correction	-0.01106319	Eh
Final Single Point Energy	-686.52342261	Eh
CPCM Dielectric	-0.07242002	Eh
Nuclear Repulsion	614.56517496	Eh

JOB |

Atomic coordinates [Å]

27
/9H2O/9Agua-solo/water CONF58_orca
O	0.558044	-0.189309	1.653170
H	0.145966	0.600853	1.239570
H	0.564172	-0.862150	0.937744
H	-1.042799	-0.742914	2.381789
H	1.120539	-0.337138	-3.214534
H	2.293368	0.348238	1.298337
O	0.532354	-2.002267	-0.435427
H	0.662492	-1.384830	-1.190662
O	-0.576159	1.950486	0.350743
H	-1.166504	1.474574	-0.285415
H	1.295298	-2.588104	-0.438225
H	-1.136624	2.571538	0.825037
O	0.695239	-0.139085	-2.374534
H	1.182867	0.630435	-1.989235
O	-1.958019	-1.022240	2.579401
H	-2.441163	-0.194153	2.662746
O	3.139073	0.676730	0.936990
H	3.386558	1.393210	1.529254
O	-1.960094	0.520250	-1.446265
H	-2.171861	-0.299629	-0.950362
H	-1.165894	0.289162	-1.954902
O	-2.358944	-1.845098	-0.057339
H	-2.308666	-1.564591	0.879424
H	-1.457375	-2.144410	-0.247391
O	1.844978	1.964589	-1.146188
H	1.032934	2.196685	-0.664386
H	2.392902	1.525739	-0.461948

Atom		x	y	z	BASIS SET
Atom		x	y	z	TYPE	(Primitive) / [Contracted]

MOLECULAR INFO


Multiplicity	1
Charge	0

Bond distances

Atom1	Atom2	Distance
O1	H3	0.982134
O1	H2	0.982461
H4	O15	0.977088
H5	O13	0.962136
H6	O17	0.976573
O7	H11	0.961923
O7	H8	0.984146
O9	H12	0.961656
O9	H10	0.989796
O13	H14	0.989140
O15	H16	0.962342
O17	H18	0.961961
O19	H21	0.971013
O19	H20	0.981309
O22	H23	0.979151
O22	H24	0.968780
O25	H27	0.980303
O25	H26	0.972326

Solvation input


CPCM Dielectric	-0.07247074Eh
Parameters:
Epsilon	78.3550
Refrac	1.3328
Epsilon function type	CPCM
Radii (Å):
O	1.5200
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-686.59506933	Eh
Nuclear Repulsion	614.15247770	Eh
Electronic Energy	-1300.74754703	Eh
One Electron Energy	-2169.87179140	Eh
Two Electron Energy	869.12424437	Eh
Potential Energy	-1368.85461083	Eh
Kinetic Energy	682.25954150	Eh
Virial Ratio	2.00635466

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	1.12641	0.17598	1.30239
y	0.90261	0.00508	0.90770
z	0.19622	-0.04012	0.15610
μ [Debye]			4.05454

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-686.59506933	Eh
Dispersion correction	-0.0110475	Eh
Final Single Point Energy	-686.5234365	Eh
CPCM Dielectric	-0.07247074	Eh
Nuclear Repulsion	614.1524777	Eh

JOB |

Atomic coordinates [Å]

27
/9H2O/9Agua-solo/water CONF58_orca
O	0.558044	-0.189309	1.653170
H	0.145966	0.600853	1.239570
H	0.564172	-0.862150	0.937744
H	-1.042799	-0.742914	2.381789
H	1.120539	-0.337138	-3.214534
H	2.293368	0.348238	1.298337
O	0.532354	-2.002267	-0.435427
H	0.662492	-1.384830	-1.190662
O	-0.576159	1.950486	0.350743
H	-1.166504	1.474574	-0.285415
H	1.295298	-2.588104	-0.438225
H	-1.136624	2.571538	0.825037
O	0.695239	-0.139085	-2.374534
H	1.182867	0.630435	-1.989235
O	-1.958019	-1.022240	2.579401
H	-2.441163	-0.194153	2.662746
O	3.139073	0.676730	0.936990
H	3.386558	1.393210	1.529254
O	-1.960094	0.520250	-1.446265
H	-2.171861	-0.299629	-0.950362
H	-1.165894	0.289162	-1.954902
O	-2.358944	-1.845098	-0.057339
H	-2.308666	-1.564591	0.879424
H	-1.457375	-2.144410	-0.247391
O	1.844978	1.964589	-1.146188
H	1.032934	2.196685	-0.664386
H	2.392902	1.525739	-0.461948

Atom		x	y	z	BASIS SET
Atom		x	y	z	TYPE	(Primitive) / [Contracted]

MOLECULAR INFO


Multiplicity	1
Charge	0

Bond distances

Atom1	Atom2	Distance
O1	H3	0.982134
O1	H2	0.982461
H4	O15	0.977088
H5	O13	0.962136
H6	O17	0.976573
O7	H11	0.961923
O7	H8	0.984146
O9	H12	0.961656
O9	H10	0.989796
O13	H14	0.989140
O15	H16	0.962342
O17	H18	0.961961
O19	H21	0.971013
O19	H20	0.981309
O22	H23	0.979151
O22	H24	0.968780
O25	H27	0.980303
O25	H26	0.972326

Solvation input


CPCM Dielectric	-0.07247084Eh
Parameters:
Epsilon	78.3550
Refrac	1.3328
Epsilon function type	CPCM
Radii (Å):
O	1.5200
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-686.59503938	Eh
Nuclear Repulsion	614.15247770	Eh
Electronic Energy	-1300.74751708	Eh
One Electron Energy	-2169.87009875	Eh
Two Electron Energy	869.12258167	Eh
Potential Energy	-1368.85245156	Eh
Kinetic Energy	682.25741218	Eh
Virial Ratio	2.00635776

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	1.12641	0.17618	1.30259
y	0.90261	0.00523	0.90785
z	0.19622	-0.03994	0.15628
μ [Debye]			4.05523

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-686.59503938	Eh
Dispersion correction	-0.0110475	Eh
Final Single Point Energy	-686.52340655	Eh
CPCM Dielectric	-0.07247084	Eh
Nuclear Repulsion	614.1524777	Eh

Report data

This HTML file

Title:	/9H2O/9Agua-solo/water CONF58_orca
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/497250
Program:	Orca 5.0.3 - RELEASE
Author:	Lamsabhi, Al Mokhtar: Yáñez, Manuel
Formula:	H18O9
Calculation type:	Single point
Method:	DFT ( pbeh-3c )
Calculation type:	Single point
Method:	DFT ( pbeh-3c )
Calculation type:	Single point
Method:	DFT ( pbeh-3c )
Calculation type:	Single point
Method:	DFT ( pbeh-3c )
Calculation type:	Single point
Method:	DFT ( pbeh-3c )
Calculation type:	Single point
Method:	DFT ( pbeh-3c )
Calculation type:	Single point
Method:	DFT ( pbeh-3c )
Calculation type:	Single point
Method:	DFT ( pbeh-3c )
Calculation type:	Single point
Method:	DFT ( pbeh-3c )
Calculation type:	Single point
Method:	DFT ( pbeh-3c )

GENERAL INFO

JOB |

Atomic coordinates [Å]

MOLECULAR INFO

Bond distances

Solvation input

Parameters:

Radii (Å):

Total SCF energy

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge

Dipole moment

Frontier orbitals

Final results

JOB |

Atomic coordinates [Å]

MOLECULAR INFO

Bond distances

Solvation input

Parameters:

Radii (Å):

Total SCF energy

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge

Dipole moment

Frontier orbitals

Final results

JOB |

Atomic coordinates [Å]

MOLECULAR INFO

Bond distances

Solvation input

Parameters:

Radii (Å):

Total SCF energy

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge

Dipole moment

Frontier orbitals

Final results

JOB |

Atomic coordinates [Å]

MOLECULAR INFO

Bond distances

Solvation input

Parameters:

Radii (Å):

Total SCF energy

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge

Dipole moment

Frontier orbitals

Final results

JOB |

Atomic coordinates [Å]

MOLECULAR INFO

Bond distances

Solvation input

Parameters:

Radii (Å):

Total SCF energy

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge

Dipole moment

Frontier orbitals

Final results

JOB |

Atomic coordinates [Å]

MOLECULAR INFO

Bond distances