/9H2O/9Agua-solo/water CONF61

Title:	/9H2O/9Agua-solo/water CONF61_orca
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/497256
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 )

JOB |

Atomic coordinates [Å]

27
/9H2O/9Agua-solo/water CONF61_orca
O	1.010365	-1.373969	-1.644576
H	1.332100	-2.095557	-2.193774
H	0.943189	-1.734525	-0.733580
H	-2.099070	0.096985	-0.546021
H	2.099233	0.092857	-1.264363
H	-0.909004	-2.329752	1.281581
O	1.696238	0.330332	1.709552
H	2.092652	0.556833	0.843394
O	-1.221536	0.276542	-2.109524
H	-0.794043	1.124171	-1.897215
H	0.866485	0.845399	1.723070
H	-0.502347	-0.374241	-2.014050
O	2.511203	0.904987	-0.918253
H	1.821986	1.580571	-1.039745
O	-2.483193	0.104458	0.355957
H	-2.297264	-0.784803	0.723447
O	-1.883138	-2.401668	1.364023
H	-2.145018	-2.970010	0.632256
O	0.191737	2.541191	-1.091157
H	-0.127864	2.392031	-0.175141
H	0.043033	3.473827	-1.274734
O	0.797197	-2.064314	0.983400
H	1.396929	-2.740217	1.315587
H	1.140060	-1.199410	1.334187
O	-0.668069	1.747532	1.379256
H	-1.389061	1.135087	1.071407
H	-1.079313	2.357693	1.999732

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	0.962196
O1	H3	0.982052
H4	O15	0.980393
H5	O13	0.974200
H6	O17	0.980258
O7	H8	0.979120
O7	H11	0.976712
O9	H10	0.972780
O9	H12	0.974611
O13	H14	0.972725
O15	H16	0.980002
O17	H18	0.962848
O19	H21	0.962093
O19	H20	0.981570
O22	H23	0.962742
O22	H24	0.994317
O25	H26	0.994831
O25	H27	0.962501

Solvation input


CPCM Dielectric	-0.07199742Eh
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	-686.59747870	Eh
Nuclear Repulsion	614.96574529	Eh
Electronic Energy	-1301.56322400	Eh
One Electron Energy	-2172.14322486	Eh
Two Electron Energy	870.58000087	Eh
Potential Energy	-1368.85616149	Eh
Kinetic Energy	682.25868279	Eh
Virial Ratio	2.00635946

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	0.40875	0.10299	0.51175
y	-0.58535	-0.13440	-0.71975
z	-0.22583	0.08437	-0.14146
μ [Debye]			2.27337

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-686.5974787	Eh
Dispersion correction	-0.01077697	Eh
Final Single Point Energy	-686.52487718	Eh
CPCM Dielectric	-0.07199742	Eh
Nuclear Repulsion	614.96574529	Eh

JOB |

Atomic coordinates [Å]

27
/9H2O/9Agua-solo/water CONF61_orca
O	1.011321	-1.372428	-1.642678
H	1.331352	-2.093320	-2.193488
H	0.942152	-1.735935	-0.732989
H	-2.101836	0.096847	-0.548566
H	2.101779	0.094764	-1.263882
H	-0.909095	-2.327666	1.283656
O	1.695794	0.329163	1.709837
H	2.093492	0.556530	0.844527
O	-1.223471	0.275034	-2.108753
H	-0.795491	1.122881	-1.897925
H	0.867160	0.846469	1.722156
H	-0.503922	-0.374817	-2.011748
O	2.512004	0.906003	-0.913214
H	1.823114	1.580916	-1.038615
O	-2.482303	0.105361	0.355103
H	-2.300114	-0.786867	0.717105
O	-1.883368	-2.395821	1.366426
H	-2.144405	-2.969755	0.639992
O	0.191630	2.540763	-1.090177
H	-0.127845	2.391391	-0.174391
H	0.044917	3.473691	-1.272370
O	0.795913	-2.062813	0.981595
H	1.397062	-2.740608	1.307461
H	1.142093	-1.198582	1.331753
O	-0.668270	1.744879	1.376628
H	-1.387382	1.128545	1.072802
H	-1.078869	2.357518	1.994485

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	0.962027
O1	H3	0.982067
H4	O15	0.980533
H5	O13	0.974352
H6	O17	0.980155
O7	H8	0.979092
O7	H11	0.976930
O9	H10	0.972862
O9	H12	0.974406
O13	H14	0.972524
O15	H16	0.979954
O17	H18	0.961898
O19	H21	0.961807
O19	H20	0.981346
O22	H23	0.962795
O22	H24	0.994659
O25	H26	0.994636
O25	H27	0.962115

Solvation input


CPCM Dielectric	-0.07184580Eh
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	-686.59764566	Eh
Nuclear Repulsion	615.24257090	Eh
Electronic Energy	-1301.84021655	Eh
One Electron Energy	-2172.71253262	Eh
Two Electron Energy	870.87231607	Eh
Potential Energy	-1368.86631384	Eh
Kinetic Energy	682.26866818	Eh
Virial Ratio	2.00634497

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	0.41257	0.10264	0.51521
y	-0.59787	-0.13549	-0.73336
z	-0.24103	0.08396	-0.15707
μ [Debye]			2.31281

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-686.59764566	Eh
Dispersion correction	-0.0107832	Eh
Final Single Point Energy	-686.52497595	Eh
CPCM Dielectric	-0.0718458	Eh
Nuclear Repulsion	615.2425709	Eh

JOB |

Atomic coordinates [Å]

27
/9H2O/9Agua-solo/water CONF61_orca
O	1.010296	-1.371556	-1.642762
H	1.331485	-2.092172	-2.193086
H	0.943944	-1.734497	-0.732465
H	-2.099082	0.090905	-0.548680
H	2.101661	0.095648	-1.259883
H	-0.909224	-2.324000	1.285327
O	1.696733	0.327796	1.708631
H	2.093326	0.556653	0.843048
O	-1.225790	0.273910	-2.108524
H	-0.797661	1.121428	-1.896658
H	0.866876	0.843516	1.720820
H	-0.505507	-0.375217	-2.012921
O	2.514852	0.906758	-0.912269
H	1.824975	1.581285	-1.033656
O	-2.484497	0.103963	0.353011
H	-2.297615	-0.784892	0.721193
O	-1.883287	-2.393596	1.369691
H	-2.143514	-2.965042	0.641648
O	0.192831	2.540102	-1.088561
H	-0.127284	2.389675	-0.173161
H	0.045445	3.472929	-1.270046
O	0.795599	-2.061596	0.978139
H	1.396672	-2.739482	1.303826
H	1.140106	-1.196822	1.329682
O	-0.669349	1.739873	1.374520
H	-1.393165	1.131518	1.065412
H	-1.075442	2.355111	1.992470

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	0.961928
O1	H3	0.982227
H4	O15	0.980695
H5	O13	0.974403
H6	O17	0.980183
O7	H8	0.979232
O7	H11	0.977128
O9	H10	0.972866
O9	H12	0.974327
O13	H14	0.972446
O15	H16	0.980075
O17	H18	0.961413
O19	H21	0.961679
O19	H20	0.981356
O22	H23	0.962751
O22	H24	0.995039
O25	H26	0.994763
O25	H27	0.961921

Solvation input


CPCM Dielectric	-0.07206563Eh
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	-686.59750830	Eh
Nuclear Repulsion	615.39742334	Eh
Electronic Energy	-1301.99493164	Eh
One Electron Energy	-2172.99659367	Eh
Two Electron Energy	871.00166203	Eh
Potential Energy	-1368.86570438	Eh
Kinetic Energy	682.26819607	Eh
Virial Ratio	2.00634547

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	0.41720	0.10205	0.51925
y	-0.58662	-0.13548	-0.72210
z	-0.23379	0.08522	-0.14858
μ [Debye]			2.29202

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-686.5975083	Eh
Dispersion correction	-0.0107917	Eh
Final Single Point Energy	-686.52478788	Eh
CPCM Dielectric	-0.07206563	Eh
Nuclear Repulsion	615.39742334	Eh

JOB |

Atomic coordinates [Å]

27
/9H2O/9Agua-solo/water CONF61_orca
O	1.011203	-1.370294	-1.643953
H	1.331710	-2.092503	-2.192813
H	0.941868	-1.731733	-0.732979
H	-2.102300	0.095594	-0.548696
H	2.103168	0.095605	-1.259011
H	-0.908828	-2.322284	1.285300
O	1.696572	0.327677	1.709065
H	2.093913	0.555703	0.843396
O	-1.226136	0.273133	-2.108445
H	-0.798310	1.120854	-1.897181
H	0.866521	0.842932	1.720407
H	-0.505799	-0.376128	-2.012341
O	2.515208	0.906982	-0.910872
H	1.825619	1.581732	-1.034195
O	-2.484928	0.104614	0.354402
H	-2.297893	-0.785734	0.719414
O	-1.882842	-2.393199	1.370510
H	-2.143875	-2.965610	0.642448
O	0.193358	2.539676	-1.089500
H	-0.127436	2.388281	-0.174192
H	0.045600	3.472760	-1.270526
O	0.796293	-2.061305	0.977075
H	1.396174	-2.739094	1.304915
H	1.140117	-1.196537	1.329355
O	-0.668659	1.741338	1.373692
H	-1.388549	1.126643	1.066541
H	-1.078413	2.353129	1.992930

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	0.962059
O1	H3	0.982507
H4	O15	0.980852
H5	O13	0.974326
H6	O17	0.980302
O7	H8	0.979417
O7	H11	0.977037
O9	H10	0.972779
O9	H12	0.974506
O13	H14	0.972640
O15	H16	0.980273
O17	H18	0.962220
O19	H21	0.961898
O19	H20	0.981640
O22	H23	0.962670
O22	H24	0.995058
O25	H26	0.995205
O25	H27	0.962103

Solvation input


CPCM Dielectric	-0.07195632Eh
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	-686.59762133	Eh
Nuclear Repulsion	615.38084342	Eh
Electronic Energy	-1301.97846475	Eh
One Electron Energy	-2172.96260213	Eh
Two Electron Energy	870.98413738	Eh
Potential Energy	-1368.86151350	Eh
Kinetic Energy	682.26389216	Eh
Virial Ratio	2.00635198

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	0.41048	0.10113	0.51161
y	-0.59400	-0.13725	-0.73126
z	-0.23404	0.08562	-0.14842
μ [Debye]			2.29960

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-686.59762133	Eh
Dispersion correction	-0.01079274	Eh
Final Single Point Energy	-686.52488652	Eh
CPCM Dielectric	-0.07195632	Eh
Nuclear Repulsion	615.38084342	Eh

JOB |

Atomic coordinates [Å]

27
/9H2O/9Agua-solo/water CONF61_orca
O	1.011313	-1.368179	-1.643487
H	1.331711	-2.089519	-2.193707
H	0.942540	-1.730795	-0.732734
H	-2.102823	0.094394	-0.549745
H	2.104973	0.096923	-1.260071
H	-0.908377	-2.321731	1.286243
O	1.695890	0.326566	1.709659
H	2.094854	0.556068	0.844966
O	-1.227046	0.271827	-2.108770
H	-0.799792	1.120056	-1.898723
H	0.866100	0.842140	1.720841
H	-0.506175	-0.376967	-2.012238
O	2.515321	0.907248	-0.907549
H	1.826675	1.582764	-1.033014
O	-2.485781	0.105427	0.353249
H	-2.300892	-0.784608	0.720502
O	-1.882683	-2.389483	1.371061
H	-2.144819	-2.967494	0.647246
O	0.193064	2.537955	-1.089842
H	-0.126558	2.385550	-0.174067
H	0.046983	3.471747	-1.269145
O	0.795774	-2.060715	0.976783
H	1.396461	-2.740110	1.299935
H	1.143530	-1.197270	1.328541
O	-0.668660	1.738807	1.373235
H	-1.391482	1.127488	1.065430
H	-1.076806	2.354243	1.990167

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	0.962148
O1	H3	0.982696
H4	O15	0.980906
H5	O13	0.974312
H6	O17	0.980335
O7	H8	0.979560
O7	H11	0.976982
O9	H10	0.972707
O9	H12	0.974632
O13	H14	0.972778
O15	H16	0.980419
O17	H18	0.962663
O19	H21	0.962007
O19	H20	0.981850
O22	H23	0.962720
O22	H24	0.995091
O25	H26	0.995453
O25	H27	0.962263

Solvation input


CPCM Dielectric	-0.07184835Eh
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	-686.59772085	Eh
Nuclear Repulsion	615.51007964	Eh
Electronic Energy	-1302.10780049	Eh
One Electron Energy	-2173.24258570	Eh
Two Electron Energy	871.13478521	Eh
Potential Energy	-1368.85931499	Eh
Kinetic Energy	682.26159414	Eh
Virial Ratio	2.00635552

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	0.41761	0.10149	0.51911
y	-0.59599	-0.13864	-0.73464
z	-0.23993	0.08530	-0.15463
μ [Debye]			2.31997

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-686.59772085	Eh
Dispersion correction	-0.01079356	Eh
Final Single Point Energy	-686.52493232	Eh
CPCM Dielectric	-0.07184835	Eh
Nuclear Repulsion	615.51007964	Eh

JOB |

Atomic coordinates [Å]

27
/9H2O/9Agua-solo/water CONF61_orca
O	1.011747	-1.365652	-1.643543
H	1.331123	-2.086944	-2.194253
H	0.942145	-1.729117	-0.733157
H	-2.104808	0.093579	-0.550965
H	2.106779	0.098047	-1.256453
H	-0.908374	-2.318643	1.286538
O	1.696671	0.325205	1.709342
H	2.095680	0.555555	0.844767
O	-1.228737	0.270171	-2.108564
H	-0.801669	1.118809	-1.899838
H	0.866523	0.840499	1.720420
H	-0.507071	-0.377770	-2.012274
O	2.517726	0.908739	-0.905393
H	1.827946	1.583391	-1.028630
O	-2.486429	0.105403	0.352639
H	-2.301134	-0.784699	0.719736
O	-1.882478	-2.386135	1.373900
H	-2.145692	-2.966997	0.653443
O	0.193948	2.536555	-1.089736
H	-0.127957	2.382463	-0.175063
H	0.049253	3.470773	-1.267101
O	0.795417	-2.059621	0.974239
H	1.397675	-2.739128	1.294364
H	1.141539	-1.196242	1.328639
O	-0.668608	1.735769	1.371033
H	-1.392486	1.124954	1.064355
H	-1.075496	2.353474	1.986336

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	0.962052
O1	H3	0.982728
H4	O15	0.980956
H5	O13	0.974342
H6	O17	0.980340
O7	H8	0.979673
O7	H11	0.977137
O9	H10	0.972697
O9	H12	0.974629
O13	H14	0.972697
O15	H16	0.980498
O17	H18	0.962154
O19	H21	0.961851
O19	H20	0.981832
O22	H23	0.962769
O22	H24	0.995401
O25	H26	0.995563
O25	H27	0.962141

Solvation input


CPCM Dielectric	-0.07185770Eh
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	-686.59776445	Eh
Nuclear Repulsion	615.66706216	Eh
Electronic Energy	-1302.26482660	Eh
One Electron Energy	-2173.55305103	Eh
Two Electron Energy	871.28822442	Eh
Potential Energy	-1368.86289323	Eh
Kinetic Energy	682.26512879	Eh
Virial Ratio	2.00635037

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	0.41241	0.10092	0.51333
y	-0.59835	-0.13978	-0.73814
z	-0.23886	0.08551	-0.15335
μ [Debye]			2.31829

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-686.59776445	Eh
Dispersion correction	-0.0107992	Eh
Final Single Point Energy	-686.52492653	Eh
CPCM Dielectric	-0.0718577	Eh
Nuclear Repulsion	615.66706216	Eh

JOB |

Atomic coordinates [Å]

27
/9H2O/9Agua-solo/water CONF61_orca
O	1.011509	-1.364585	-1.644125
H	1.331244	-2.086060	-2.194280
H	0.942220	-1.727507	-0.733511
H	-2.104280	0.092762	-0.550709
H	2.107420	0.098902	-1.256220
H	-0.908673	-2.316760	1.288640
O	1.696552	0.324944	1.710041
H	2.096085	0.555002	0.845656
O	-1.229673	0.269587	-2.109259
H	-0.802765	1.118026	-1.899510
H	0.866171	0.839929	1.720066
H	-0.508035	-0.378314	-2.012481
O	2.517825	0.909015	-0.903102
H	1.829130	1.584245	-1.029107
O	-2.487136	0.104916	0.352351
H	-2.300919	-0.784643	0.720301
O	-1.882702	-2.385861	1.375703
H	-2.144964	-2.964640	0.653707
O	0.194134	2.535741	-1.089877
H	-0.125018	2.382169	-0.174206
H	0.048691	3.469762	-1.267231
O	0.795021	-2.059179	0.973112
H	1.395950	-2.739617	1.293656
H	1.143050	-1.196098	1.326700
O	-0.669028	1.735267	1.369828
H	-1.392247	1.123854	1.062638
H	-1.076350	2.351616	1.986007

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	0.961991
O1	H3	0.982716
H4	O15	0.980940
H5	O13	0.974376
H6	O17	0.980351
O7	H8	0.979650
O7	H11	0.977161
O9	H10	0.972674
O9	H12	0.974630
O13	H14	0.972684
O15	H16	0.980499
O17	H18	0.961792
O19	H21	0.961771
O19	H20	0.981782
O22	H23	0.962736
O22	H24	0.995519
O25	H26	0.995609
O25	H27	0.962016

Solvation input


CPCM Dielectric	-0.07186489Eh
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	-686.59778184	Eh
Nuclear Repulsion	615.70371380	Eh
Electronic Energy	-1302.30149563	Eh
One Electron Energy	-2173.61882201	Eh
Two Electron Energy	871.31732637	Eh
Potential Energy	-1368.86431716	Eh
Kinetic Energy	682.26653533	Eh
Virial Ratio	2.00634832

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	0.41927	0.10133	0.52059
y	-0.59685	-0.13982	-0.73668
z	-0.24074	0.08527	-0.15547
μ [Debye]			2.32665

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-686.59778184	Eh
Dispersion correction	-0.01080124	Eh
Final Single Point Energy	-686.52493244	Eh
CPCM Dielectric	-0.07186489	Eh
Nuclear Repulsion	615.7037138	Eh

JOB |

Atomic coordinates [Å]

27
/9H2O/9Agua-solo/water CONF61_orca
O	1.011509	-1.364585	-1.644125
H	1.331244	-2.086060	-2.194280
H	0.942220	-1.727507	-0.733511
H	-2.104280	0.092762	-0.550709
H	2.107420	0.098902	-1.256220
H	-0.908673	-2.316760	1.288640
O	1.696552	0.324944	1.710041
H	2.096085	0.555002	0.845656
O	-1.229673	0.269587	-2.109259
H	-0.802765	1.118026	-1.899510
H	0.866171	0.839929	1.720066
H	-0.508035	-0.378314	-2.012481
O	2.517825	0.909015	-0.903102
H	1.829130	1.584245	-1.029107
O	-2.487136	0.104916	0.352351
H	-2.300919	-0.784643	0.720301
O	-1.882702	-2.385861	1.375703
H	-2.144964	-2.964640	0.653707
O	0.194134	2.535741	-1.089877
H	-0.125018	2.382169	-0.174206
H	0.048691	3.469762	-1.267231
O	0.795021	-2.059179	0.973112
H	1.395950	-2.739617	1.293656
H	1.143050	-1.196098	1.326700
O	-0.669028	1.735267	1.369828
H	-1.392247	1.123854	1.062638
H	-1.076350	2.351616	1.986007

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	0.961991
O1	H3	0.982716
H4	O15	0.980940
H5	O13	0.974376
H6	O17	0.980351
O7	H8	0.979650
O7	H11	0.977161
O9	H10	0.972674
O9	H12	0.974630
O13	H14	0.972684
O15	H16	0.980499
O17	H18	0.961792
O19	H21	0.961771
O19	H20	0.981782
O22	H23	0.962736
O22	H24	0.995519
O25	H26	0.995609
O25	H27	0.962016

Solvation input


CPCM Dielectric	-0.07185832Eh
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	-686.59777841	Eh
Nuclear Repulsion	615.70371380	Eh
Electronic Energy	-1302.30149220	Eh
One Electron Energy	-2173.61884058	Eh
Two Electron Energy	871.31734837	Eh
Potential Energy	-1368.86416003	Eh
Kinetic Energy	682.26638162	Eh
Virial Ratio	2.00634854

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	0.41927	0.10112	0.52038
y	-0.59685	-0.14004	-0.73689
z	-0.24074	0.08534	-0.15540
μ [Debye]			2.32677

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-686.59777841	Eh
Dispersion correction	-0.01080124	Eh
Final Single Point Energy	-686.52492901	Eh
CPCM Dielectric	-0.07185832	Eh
Nuclear Repulsion	615.7037138	Eh

Report data

This HTML file

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