/9H2O/9Agua-solo/water CONF214

JOB |

Atomic coordinates [Å]

27
/9H2O/9Agua-solo/water CONF214_orca
O	-0.040198	-0.065998	-2.242830
H	0.071451	0.787050	-1.776158
H	-0.762830	-0.517027	-1.772320
H	0.345743	-2.970410	0.896687
H	-1.182861	-2.228418	-0.405825
H	-0.599926	2.411860	-0.357620
O	1.063188	-0.284568	1.648169
H	1.461804	0.603391	1.504418
O	-1.935988	2.421087	0.629236
H	-1.726031	3.045906	1.330245
H	1.052027	-0.682196	0.771501
H	-1.881253	1.528321	1.057085
O	-1.862477	-1.546030	-0.618273
H	-2.623823	-2.029599	-0.955825
O	0.175134	-3.226692	-0.015729
H	0.862614	-2.750766	-0.537647
O	0.236443	2.338359	-0.890820
H	0.232824	3.092204	-1.489611
O	1.912628	-1.750120	-1.524958
H	1.251522	-1.059743	-1.795145
H	2.512642	-1.299803	-0.920479
O	-1.696651	-0.018760	1.701171
H	-0.721172	-0.082139	1.773859
H	-1.901901	-0.576593	0.926450
O	2.083483	2.194458	1.106783
H	1.473512	2.337404	0.351780
H	2.935845	2.005524	0.698577

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	H2	0.978744
O1	H3	0.973141
H4	O15	0.962959
H5	O13	0.986238
H6	O17	0.994594
O7	H8	0.983885
O7	H11	0.962694
O9	H12	0.991505
O9	H10	0.962234
O13	H14	0.963031
O15	H16	0.985664
O17	H18	0.962728
O19	H21	0.963430
O19	H20	0.993319
O22	H23	0.980235
O22	H24	0.976472
O25	H27	0.963768
O25	H26	0.981085

Solvation input


CPCM Dielectric	-0.08553933Eh
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	-686.58897926	Eh
Nuclear Repulsion	602.73192320	Eh
Electronic Energy	-1289.32090245	Eh
One Electron Energy	-2146.77324289	Eh
Two Electron Energy	857.45234044	Eh
Potential Energy	-1368.85221068	Eh
Kinetic Energy	682.26323142	Eh
Virial Ratio	2.00634029

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	0.77331	-0.00654	0.76678
y	1.24146	0.14327	1.38473
z	-0.23766	-0.10706	-0.34472
μ [Debye]			4.11759

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-686.58897926	Eh
Dispersion correction	-0.01054337	Eh
Final Single Point Energy	-686.52296976	Eh
CPCM Dielectric	-0.08553933	Eh
Nuclear Repulsion	602.7319232	Eh

JOB |

Atomic coordinates [Å]

27
/9H2O/9Agua-solo/water CONF214_orca
O	-0.042416	-0.066140	-2.239773
H	0.069345	0.787565	-1.775132
H	-0.762375	-0.516980	-1.764698
H	0.349634	-2.988952	0.892820
H	-1.181416	-2.227209	-0.404791
H	-0.599965	2.411770	-0.358224
O	1.060668	-0.280300	1.654592
H	1.452389	0.609414	1.508789
O	-1.937062	2.423103	0.628765
H	-1.725446	3.045835	1.331139
H	1.056645	-0.680599	0.779323
H	-1.882431	1.530720	1.056040
O	-1.858906	-1.544056	-0.622426
H	-2.621933	-2.026681	-0.955590
O	0.176329	-3.229080	-0.023311
H	0.864145	-2.746153	-0.536454
O	0.235639	2.338155	-0.892010
H	0.235631	3.096402	-1.485268
O	1.916437	-1.755380	-1.525444
H	1.250234	-1.077554	-1.805566
H	2.504637	-1.293034	-0.920054
O	-1.697499	-0.016389	1.698704
H	-0.722333	-0.076494	1.777563
H	-1.894999	-0.576639	0.923920
O	2.085640	2.193530	1.104760
H	1.471906	2.340571	0.353493
H	2.933250	2.001286	0.691554

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	H2	0.978363
O1	H3	0.973290
H4	O15	0.962804
H5	O13	0.986436
H6	O17	0.994274
O7	H8	0.983003
O7	H11	0.962471
O9	H12	0.990907
O9	H10	0.962240
O13	H14	0.962359
O15	H16	0.984695
O17	H18	0.962753
O19	H21	0.962414
O19	H20	0.990829
O22	H23	0.980194
O22	H24	0.976308
O25	H27	0.962362
O25	H26	0.981169

Solvation input


CPCM Dielectric	-0.08565633Eh
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	-686.58915095	Eh
Nuclear Repulsion	602.68738642	Eh
Electronic Energy	-1289.27653737	Eh
One Electron Energy	-2146.66922768	Eh
Two Electron Energy	857.39269031	Eh
Potential Energy	-1368.86773501	Eh
Kinetic Energy	682.27858406	Eh
Virial Ratio	2.00631790

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	0.76516	-0.00209	0.76306
y	1.23721	0.13771	1.37492
z	-0.21545	-0.10422	-0.31967
μ [Debye]			4.07867

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-686.58915095	Eh
Dispersion correction	-0.01054008	Eh
Final Single Point Energy	-686.5231631	Eh
CPCM Dielectric	-0.08565633	Eh
Nuclear Repulsion	602.68738642	Eh

JOB |

Atomic coordinates [Å]

27
/9H2O/9Agua-solo/water CONF214_orca
O	-0.048471	-0.066944	-2.238456
H	0.065911	0.787126	-1.775498
H	-0.764812	-0.517520	-1.756674
H	0.359969	-3.005562	0.887371
H	-1.175320	-2.227002	-0.410781
H	-0.601232	2.413742	-0.359281
O	1.055798	-0.273189	1.665994
H	1.450827	0.612930	1.511313
O	-1.939149	2.427351	0.628819
H	-1.724222	3.046432	1.333502
H	1.056397	-0.683521	0.795355
H	-1.885581	1.534288	1.054032
O	-1.851855	-1.541375	-0.623940
H	-2.617840	-2.020059	-0.955086
O	0.177893	-3.233915	-0.029966
H	0.866339	-2.751709	-0.542209
O	0.233080	2.339286	-0.894259
H	0.237772	3.102951	-1.480601
O	1.919028	-1.761039	-1.527817
H	1.248886	-1.090327	-1.805713
H	2.500394	-1.293276	-0.920918
O	-1.699232	-0.012507	1.696968
H	-0.724325	-0.070308	1.780997
H	-1.889932	-0.572307	0.920230
O	2.085096	2.195566	1.101543
H	1.470638	2.341136	0.350826
H	2.929702	1.996471	0.686973

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	H2	0.978187
O1	H3	0.973795
H4	O15	0.962707
H5	O13	0.986520
H6	O17	0.993892
O7	H8	0.982436
O7	H11	0.962489
O9	H12	0.990574
O9	H10	0.962306
O13	H14	0.962044
O15	H16	0.984314
O17	H18	0.962810
O19	H21	0.961829
O19	H20	0.988014
O22	H23	0.980227
O22	H24	0.976250
O25	H27	0.961700
O25	H26	0.980982

Solvation input


CPCM Dielectric	-0.08603857Eh
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	-686.58917978	Eh
Nuclear Repulsion	602.48727213	Eh
Electronic Energy	-1289.07645191	Eh
One Electron Energy	-2146.26152234	Eh
Two Electron Energy	857.18507043	Eh
Potential Energy	-1368.88017998	Eh
Kinetic Energy	682.29100020	Eh
Virial Ratio	2.00629963

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	0.78175	0.00288	0.78463
y	1.21276	0.12752	1.34028
z	-0.20304	-0.10014	-0.30318
μ [Debye]			4.02208

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-686.58917978	Eh
Dispersion correction	-0.01053016	Eh
Final Single Point Energy	-686.52322275	Eh
CPCM Dielectric	-0.08603857	Eh
Nuclear Repulsion	602.48727213	Eh

JOB |

Atomic coordinates [Å]

27
/9H2O/9Agua-solo/water CONF214_orca
O	-0.059197	-0.068396	-2.238019
H	0.058187	0.786588	-1.778007
H	-0.770492	-0.519597	-1.747585
H	0.372689	-3.031399	0.877424
H	-1.167542	-2.228524	-0.406136
H	-0.604048	2.419025	-0.361572
O	1.049715	-0.268244	1.683684
H	1.441590	0.618009	1.520007
O	-1.942683	2.435740	0.629750
H	-1.722220	3.051048	1.336191
H	1.056979	-0.690091	0.818320
H	-1.889057	1.541618	1.052876
O	-1.837068	-1.537399	-0.624893
H	-2.607573	-2.009214	-0.955882
O	0.181472	-3.244845	-0.041697
H	0.872277	-2.764073	-0.552331
O	0.229550	2.343501	-0.896853
H	0.240025	3.112885	-1.475561
O	1.923219	-1.767232	-1.529758
H	1.253649	-1.101509	-1.813752
H	2.493723	-1.292966	-0.917215
O	-1.702449	-0.005927	1.694473
H	-0.727602	-0.061274	1.784913
H	-1.885472	-0.564893	0.915136
O	2.085119	2.195648	1.095497
H	1.467536	2.341559	0.347448
H	2.925448	1.986699	0.676266

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	0.974704
O1	H2	0.977951
H4	O15	0.962760
H5	O13	0.986800
H6	O17	0.993537
O7	H8	0.982752
O7	H11	0.962737
O9	H12	0.990639
O9	H10	0.962428
O13	H14	0.962206
O15	H16	0.984429
O17	H18	0.962790
O19	H21	0.962087
O19	H20	0.985984
O22	H23	0.980596
O22	H24	0.976374
O25	H27	0.962064
O25	H26	0.980957

Solvation input


CPCM Dielectric	-0.08632567Eh
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	-686.58917365	Eh
Nuclear Repulsion	602.02576078	Eh
Electronic Energy	-1288.61493443	Eh
One Electron Energy	-2145.34891510	Eh
Two Electron Energy	856.73398067	Eh
Potential Energy	-1368.88086454	Eh
Kinetic Energy	682.29169089	Eh
Virial Ratio	2.00629860

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	0.79302	0.00795	0.80097
y	1.18877	0.10999	1.29876
z	-0.18630	-0.09550	-0.28180
μ [Debye]			3.94409

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-686.58917365	Eh
Dispersion correction	-0.01050878	Eh
Final Single Point Energy	-686.52326572	Eh
CPCM Dielectric	-0.08632567	Eh
Nuclear Repulsion	602.02576078	Eh

JOB |

Atomic coordinates [Å]

27
/9H2O/9Agua-solo/water CONF214_orca
O	-0.062725	-0.068732	-2.240934
H	0.054447	0.786362	-1.781732
H	-0.770285	-0.522858	-1.747125
H	0.373506	-3.036814	0.875044
H	-1.161220	-2.230214	-0.410962
H	-0.604888	2.423289	-0.362022
O	1.047696	-0.269496	1.687586
H	1.442739	0.614989	1.521126
O	-1.943447	2.439965	0.630376
H	-1.721749	3.055440	1.336209
H	1.056706	-0.696265	0.824695
H	-1.889878	1.545434	1.053185
O	-1.832524	-1.537737	-0.620028
H	-2.602709	-2.006757	-0.956003
O	0.184191	-3.249854	-0.044145
H	0.873667	-2.765963	-0.554343
O	0.228464	2.346526	-0.897531
H	0.239200	3.115172	-1.476867
O	1.923836	-1.764979	-1.530859
H	1.253348	-1.096833	-1.810084
H	2.493529	-1.294780	-0.914170
O	-1.703838	-0.002002	1.694553
H	-0.729318	-0.059988	1.787288
H	-1.886944	-0.563350	0.916945
O	2.083788	2.193165	1.093305
H	1.466026	2.339477	0.345292
H	2.924168	1.983546	0.673926

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	0.975048
O1	H2	0.977641
H4	O15	0.962359
H5	O13	0.986855
H6	O17	0.993548
O7	H8	0.982895
O7	H11	0.962701
O9	H12	0.990870
O9	H10	0.962372
O13	H14	0.962312
O15	H16	0.984799
O17	H18	0.962581
O19	H21	0.962259
O19	H20	0.986884
O22	H23	0.980638
O22	H24	0.976378
O25	H27	0.962319
O25	H26	0.981102

Solvation input


CPCM Dielectric	-0.08651671Eh
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	-686.58905647	Eh
Nuclear Repulsion	601.83230512	Eh
Electronic Energy	-1288.42136158	Eh
One Electron Energy	-2144.96178817	Eh
Two Electron Energy	856.54042659	Eh
Potential Energy	-1368.87570481	Eh
Kinetic Energy	682.28664835	Eh
Virial Ratio	2.00630587

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	0.79862	0.00761	0.80622
y	1.17877	0.10680	1.28556
z	-0.18665	-0.09607	-0.28273
μ [Debye]			3.92344

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-686.58905647	Eh
Dispersion correction	-0.0105003	Eh
Final Single Point Energy	-686.52318275	Eh
CPCM Dielectric	-0.08651671	Eh
Nuclear Repulsion	601.83230512	Eh

JOB |

Atomic coordinates [Å]

27
/9H2O/9Agua-solo/water CONF214_orca
O	-0.060560	-0.069018	-2.243593
H	0.056087	0.785338	-1.783466
H	-0.770108	-0.523023	-1.753103
H	0.374901	-3.035349	0.875798
H	-1.160798	-2.229373	-0.403951
H	-0.605655	2.425085	-0.362317
O	1.049188	-0.275036	1.685897
H	1.444300	0.609776	1.521759
O	-1.942813	2.441358	0.631548
H	-1.722543	3.058807	1.335975
H	1.053594	-0.698094	0.821689
H	-1.889139	1.547074	1.055259
O	-1.831351	-1.538543	-0.620755
H	-2.600640	-2.010861	-0.953961
O	0.184151	-3.250154	-0.042665
H	0.873017	-2.767800	-0.555249
O	0.228010	2.348812	-0.897577
H	0.237369	3.116229	-1.478516
O	1.922391	-1.761179	-1.527201
H	1.252557	-1.091507	-1.809108
H	2.495159	-1.290808	-0.913452
O	-1.703958	-0.001505	1.695265
H	-0.729416	-0.059807	1.786332
H	-1.888569	-0.560308	0.916141
O	2.081755	2.189025	1.092910
H	1.465249	2.335718	0.343795
H	2.923610	1.981887	0.675265

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	0.974761
O1	H2	0.977368
H4	O15	0.962341
H5	O13	0.986859
H6	O17	0.993639
O7	H8	0.982826
O7	H11	0.962213
O9	H12	0.991038
O9	H10	0.962278
O13	H14	0.962245
O15	H16	0.984857
O17	H18	0.962552
O19	H21	0.962289
O19	H20	0.988236
O22	H23	0.980523
O22	H24	0.976410
O25	H27	0.962317
O25	H26	0.981209

Solvation input


CPCM Dielectric	-0.08620347Eh
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	-686.58919774	Eh
Nuclear Repulsion	601.85921609	Eh
Electronic Energy	-1288.44841384	Eh
One Electron Energy	-2145.02247159	Eh
Two Electron Energy	856.57405775	Eh
Potential Energy	-1368.87650592	Eh
Kinetic Energy	682.28730818	Eh
Virial Ratio	2.00630510

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	0.79520	0.00470	0.79990
y	1.18650	0.10805	1.29455
z	-0.19042	-0.09774	-0.28816
μ [Debye]			3.93669

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-686.58919774	Eh
Dispersion correction	-0.0105006	Eh
Final Single Point Energy	-686.52332994	Eh
CPCM Dielectric	-0.08620347	Eh
Nuclear Repulsion	601.85921609	Eh

JOB |

Atomic coordinates [Å]

27
/9H2O/9Agua-solo/water CONF214_orca
O	-0.063002	-0.070671	-2.244933
H	0.055047	0.784880	-1.787956
H	-0.770740	-0.523320	-1.750314
H	0.379531	-3.047648	0.873031
H	-1.157235	-2.230945	-0.402440
H	-0.607185	2.428001	-0.363766
O	1.046394	-0.275610	1.691953
H	1.440467	0.608572	1.522399
O	-1.943464	2.446948	0.632479
H	-1.720686	3.062179	1.338137
H	1.055926	-0.706252	0.831161
H	-1.891461	1.551435	1.053713
O	-1.825951	-1.538428	-0.620005
H	-2.596433	-2.009023	-0.952768
O	0.186594	-3.253189	-0.047650
H	0.876903	-2.769182	-0.556436
O	0.226036	2.351024	-0.899409
H	0.238491	3.121720	-1.476378
O	1.923595	-1.758937	-1.525884
H	1.252332	-1.092941	-1.812004
H	2.491535	-1.284855	-0.910299
O	-1.705865	0.002925	1.694235
H	-0.731640	-0.054858	1.788866
H	-1.886875	-0.557702	0.915536
O	2.081101	2.185538	1.089683
H	1.462125	2.333558	0.342696
H	2.920260	1.973538	0.669073

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	0.974901
O1	H2	0.977103
H4	O15	0.962873
H5	O13	0.986963
H6	O17	0.993527
O7	H8	0.982761
O7	H11	0.962552
O9	H12	0.991002
O9	H10	0.962337
O13	H14	0.962202
O15	H16	0.984709
O17	H18	0.962819
O19	H21	0.962421
O19	H20	0.987932
O22	H23	0.980514
O22	H24	0.976442
O25	H27	0.962312
O25	H26	0.981341

Solvation input


CPCM Dielectric	-0.08624608Eh
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	-686.58915244	Eh
Nuclear Repulsion	601.73984277	Eh
Electronic Energy	-1288.32899521	Eh
One Electron Energy	-2144.78865903	Eh
Two Electron Energy	856.45966382	Eh
Potential Energy	-1368.87328448	Eh
Kinetic Energy	682.28413204	Eh
Virial Ratio	2.00630972

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	0.79864	0.00454	0.80318
y	1.17193	0.10326	1.27519
z	-0.18203	-0.09798	-0.28001
μ [Debye]			3.89617

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-686.58915244	Eh
Dispersion correction	-0.01049343	Eh
Final Single Point Energy	-686.52329566	Eh
CPCM Dielectric	-0.08624608	Eh
Nuclear Repulsion	601.73984277	Eh

JOB |

Atomic coordinates [Å]

27
/9H2O/9Agua-solo/water CONF214_orca
O	-0.062520	-0.070595	-2.244372
H	0.052598	0.785700	-1.788107
H	-0.769654	-0.524376	-1.749857
H	0.379527	-3.047024	0.872465
H	-1.155230	-2.231980	-0.405482
H	-0.607022	2.429462	-0.363522
O	1.046454	-0.277654	1.693642
H	1.438330	0.607336	1.523296
O	-1.943796	2.447593	0.632210
H	-1.721816	3.065256	1.335962
H	1.053789	-0.707460	0.832509
H	-1.888256	1.553910	1.056158
O	-1.825727	-1.539508	-0.618121
H	-2.595470	-2.009683	-0.953245
O	0.189020	-3.254151	-0.047990
H	0.877834	-2.767236	-0.555872
O	0.225495	2.351381	-0.899992
H	0.238297	3.121869	-1.477122
O	1.923129	-1.756912	-1.527208
H	1.251762	-1.090460	-1.809254
H	2.491581	-1.285466	-0.910461
O	-1.705731	0.004315	1.693969
H	-0.731841	-0.056720	1.789427
H	-1.887591	-0.556988	0.916117
O	2.080390	2.182232	1.088306
H	1.462221	2.331864	0.341059
H	2.920029	1.972052	0.668203

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	0.974936
O1	H2	0.977073
H4	O15	0.962513
H5	O13	0.987066
H6	O17	0.993469
O7	H8	0.982747
O7	H11	0.962464
O9	H12	0.990700
O9	H10	0.962315
O13	H14	0.962225
O15	H16	0.984629
O17	H18	0.962754
O19	H21	0.962172
O19	H20	0.987138
O22	H23	0.980459
O22	H24	0.976313
O25	H27	0.962110
O25	H26	0.981275

Solvation input


CPCM Dielectric	-0.08635179Eh
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	-686.58915445	Eh
Nuclear Repulsion	601.77260509	Eh
Electronic Energy	-1288.36175954	Eh
One Electron Energy	-2144.84880830	Eh
Two Electron Energy	856.48704875	Eh
Potential Energy	-1368.87966660	Eh
Kinetic Energy	682.29051216	Eh
Virial Ratio	2.00630031

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	0.79545	0.00373	0.79919
y	1.17917	0.10474	1.28391
z	-0.18196	-0.09856	-0.28052
μ [Debye]			3.90959

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-686.58915445	Eh
Dispersion correction	-0.01049435	Eh
Final Single Point Energy	-686.52330102	Eh
CPCM Dielectric	-0.08635179	Eh
Nuclear Repulsion	601.77260509	Eh

JOB |

Atomic coordinates [Å]

27
/9H2O/9Agua-solo/water CONF214_orca
O	-0.062520	-0.070595	-2.244372
H	0.052598	0.785700	-1.788107
H	-0.769654	-0.524376	-1.749857
H	0.379527	-3.047024	0.872465
H	-1.155230	-2.231980	-0.405482
H	-0.607022	2.429462	-0.363522
O	1.046454	-0.277654	1.693642
H	1.438330	0.607336	1.523296
O	-1.943796	2.447593	0.632210
H	-1.721816	3.065256	1.335962
H	1.053789	-0.707460	0.832509
H	-1.888256	1.553910	1.056158
O	-1.825727	-1.539508	-0.618121
H	-2.595470	-2.009683	-0.953245
O	0.189020	-3.254151	-0.047990
H	0.877834	-2.767236	-0.555872
O	0.225495	2.351381	-0.899992
H	0.238297	3.121869	-1.477122
O	1.923129	-1.756912	-1.527208
H	1.251762	-1.090460	-1.809254
H	2.491581	-1.285466	-0.910461
O	-1.705731	0.004315	1.693969
H	-0.731841	-0.056720	1.789427
H	-1.887591	-0.556988	0.916117
O	2.080390	2.182232	1.088306
H	1.462221	2.331864	0.341059
H	2.920029	1.972052	0.668203

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	0.974936
O1	H2	0.977073
H4	O15	0.962513
H5	O13	0.987066
H6	O17	0.993469
O7	H8	0.982747
O7	H11	0.962464
O9	H12	0.990700
O9	H10	0.962315
O13	H14	0.962225
O15	H16	0.984629
O17	H18	0.962754
O19	H21	0.962172
O19	H20	0.987138
O22	H23	0.980459
O22	H24	0.976313
O25	H27	0.962110
O25	H26	0.981275

Solvation input


CPCM Dielectric	-0.08635209Eh
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	-686.58914243	Eh
Nuclear Repulsion	601.77260509	Eh
Electronic Energy	-1288.36174753	Eh
One Electron Energy	-2144.84811291	Eh
Two Electron Energy	856.48636539	Eh
Potential Energy	-1368.87886025	Eh
Kinetic Energy	682.28971782	Eh
Virial Ratio	2.00630146

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	0.79545	0.00375	0.79920
y	1.17917	0.10480	1.28397
z	-0.18196	-0.09854	-0.28051
μ [Debye]			3.90974

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-686.58914243	Eh
Dispersion correction	-0.01049435	Eh
Final Single Point Energy	-686.52328901	Eh
CPCM Dielectric	-0.08635209	Eh
Nuclear Repulsion	601.77260509	Eh

Report data

This HTML file

Title:	/9H2O/9Agua-solo/water CONF214_orca
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/497208
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 )

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