/15H2O/14H2OH3O/water CONF18

JOB |

Atomic coordinates [Å]

46
/15H2O/14H2OH3O/water CONF18_orca
O	-1.539036	-2.284220	2.849236
H	-0.711575	2.948058	-1.597024
H	-3.255918	-1.272364	0.480995
O	1.742839	-2.103733	0.219739
H	1.613187	-1.292202	0.769755
O	1.227463	0.166807	1.595019
H	0.359411	0.372531	1.177370
H	0.922332	-2.627635	0.358822
H	1.831802	0.861993	1.258195
O	-0.981985	3.263745	-0.706606
H	-1.760577	3.811635	-0.848740
O	-3.193809	-0.690652	1.252560
H	-2.686528	-1.217852	1.899183
O	-2.619035	-2.483373	-1.116913
H	-3.050112	-3.207041	-1.582207
H	0.292633	-0.460107	4.577624
O	1.464891	-1.194614	-2.087485
H	1.626748	-1.590181	-1.129292
H	0.453294	-0.985389	-2.130836
O	2.467431	1.126771	-2.257997
H	1.684476	1.598334	-2.598793
H	2.592505	1.473038	-1.344901
O	0.602403	-1.107784	3.932561
H	0.906151	-0.574511	3.168374
H	1.932104	-0.274342	-2.140922
O	-0.663204	-3.386751	0.574342
H	-0.980023	-3.041611	1.445980
H	-0.608712	-4.342586	0.677943
O	2.697821	2.082013	0.292583
H	3.602336	2.270921	0.562821
H	2.226310	2.954592	0.296216
O	-1.077825	0.695264	0.291191
H	-1.907485	0.326624	0.675762
H	-1.217300	1.638345	0.074762
O	1.331784	4.382935	0.243619
H	1.174748	4.603439	1.169793
H	0.464682	4.063545	-0.085751
O	-0.971037	-0.536215	-2.086409
H	-1.004783	-0.052185	-1.221630
H	-1.588898	-1.287135	-1.948270
O	-0.070279	2.143673	-3.023983
H	-0.279900	2.541142	-3.875811
H	-1.905162	-2.916328	3.476243
H	-0.527874	1.290160	-3.018483
H	-0.764450	-1.860232	3.301939
H	-1.939507	-2.901427	-0.544790

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

MOLECULAR INFO


Multiplicity	1
Charge	1

Bond distances

Atom1	Atom2	Distance
O1	H43	0.962677
O1	H45	0.992315
H2	O10	0.982662
H3	O12	0.968276
O4	H8	0.983387
O4	H5	0.988893
O6	H7	0.985021
O6	H9	0.980795
O10	H11	0.962596
O12	H13	0.976420
O14	H46	0.981760
O14	H15	0.962300
H16	O23	0.965168
O17	H18	1.049192
O17	H19	1.033916
O17	H25	1.033462
O20	H21	0.975465
O20	H22	0.984525
O23	H24	0.980115
O26	H27	0.989570
O26	H28	0.962976
O29	H31	0.991832
O29	H30	0.962737
O32	H34	0.977597
O32	H33	0.985965
O35	H37	0.981000
O35	H36	0.964925
O38	H39	0.991598
O38	H40	0.982199
O41	H42	0.963085
O41	H44	0.968456

Solvation input


CPCM Dielectric	-0.15606199Eh
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	-1144.80539622	Eh
Nuclear Repulsion	1482.95331945	Eh
Electronic Energy	-2627.75871566	Eh
One Electron Energy	-4516.78151844	Eh
Two Electron Energy	1889.02280278	Eh
Potential Energy	-2282.20607157	Eh
Kinetic Energy	1137.40067535	Eh
Virial Ratio	2.00651021

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	-2.79531	0.33240	-2.46291
y	0.57930	-0.04632	0.53299
z	1.13055	-0.81056	0.31999
μ [Debye]			6.45657

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1144.80539622	Eh
Dispersion correction	-0.02109544	Eh
Final Single Point Energy	-1144.67631819	Eh
CPCM Dielectric	-0.15606199	Eh
Nuclear Repulsion	1482.95331945	Eh

JOB |

Atomic coordinates [Å]

46
/15H2O/14H2OH3O/water CONF18_orca
O	-1.538725	-2.281328	2.848959
H	-0.713510	2.950534	-1.596153
H	-3.257823	-1.270790	0.482433
O	1.744443	-2.104650	0.218552
H	1.615963	-1.293031	0.768423
O	1.228512	0.165855	1.594153
H	0.360675	0.372201	1.176654
H	0.924194	-2.628449	0.359238
H	1.833365	0.860757	1.258055
O	-0.983202	3.264919	-0.705407
H	-1.761151	3.814042	-0.846513
O	-3.192345	-0.689263	1.253602
H	-2.686730	-1.218822	1.899370
O	-2.618006	-2.485438	-1.117282
H	-3.047700	-3.209066	-1.583405
H	0.283810	-0.451999	4.567970
O	1.464663	-1.194738	-2.088222
H	1.625438	-1.592971	-1.131045
H	0.453197	-0.985957	-2.131962
O	2.466861	1.127081	-2.260354
H	1.684381	1.599559	-2.600867
H	2.593150	1.473681	-1.347680
O	0.600144	-1.102561	3.932905
H	0.906550	-0.575451	3.166028
H	1.931276	-0.274460	-2.139864
O	-0.661497	-3.388527	0.575155
H	-0.977913	-3.042526	1.446187
H	-0.607041	-4.344284	0.679804
O	2.700767	2.079907	0.291808
H	3.605566	2.269253	0.561075
H	2.227736	2.951308	0.298730
O	-1.077206	0.695574	0.291218
H	-1.906804	0.327477	0.676196
H	-1.217293	1.638397	0.074905
O	1.331224	4.377710	0.252482
H	1.170627	4.601463	1.174874
H	0.464675	4.061066	-0.080186
O	-0.972282	-0.537826	-2.086531
H	-1.005548	-0.053014	-1.222478
H	-1.589334	-1.289195	-1.947294
O	-0.071608	2.145201	-3.025152
H	-0.280082	2.541773	-3.877745
H	-1.905753	-2.911096	3.477807
H	-0.528389	1.291384	-3.019547
H	-0.765784	-1.855542	3.301173
H	-1.939128	-2.903088	-0.544442

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

MOLECULAR INFO


Multiplicity	1
Charge	1

Bond distances

Atom1	Atom2	Distance
O1	H43	0.962687
O1	H45	0.991579
H2	O10	0.982344
H3	O12	0.968072
O4	H8	0.983344
O4	H5	0.988732
O6	H7	0.984899
O6	H9	0.980662
O10	H11	0.962627
O12	H13	0.976266
O14	H46	0.981556
O14	H15	0.962053
H16	O23	0.962604
O17	H18	1.049107
O17	H19	1.033715
O17	H25	1.033105
O20	H21	0.975428
O20	H22	0.984406
O23	H24	0.979709
O26	H27	0.989208
O26	H28	0.963010
O29	H31	0.991537
O29	H30	0.962818
O32	H34	0.977410
O32	H33	0.985868
O35	H37	0.980734
O35	H36	0.962634
O38	H39	0.991331
O38	H40	0.982189
O41	H42	0.963144
O41	H44	0.968341

Solvation input


CPCM Dielectric	-0.15592324Eh
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	-1144.80530501	Eh
Nuclear Repulsion	1482.85984067	Eh
Electronic Energy	-2627.66514568	Eh
One Electron Energy	-4516.59065903	Eh
Two Electron Energy	1888.92551334	Eh
Potential Energy	-2282.22426010	Eh
Kinetic Energy	1137.41895509	Eh
Virial Ratio	2.00649396

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	-2.80374	0.33268	-2.47106
y	0.58424	-0.04755	0.53669
z	1.11916	-0.81111	0.30805
μ [Debye]			6.47489

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1144.80530501	Eh
Dispersion correction	-0.0210883	Eh
Final Single Point Energy	-1144.676332	Eh
CPCM Dielectric	-0.15592324	Eh
Nuclear Repulsion	1482.85984067	Eh

JOB |

Atomic coordinates [Å]

46
/15H2O/14H2OH3O/water CONF18_orca
O	-1.538725	-2.281328	2.848959
H	-0.713510	2.950534	-1.596153
H	-3.257823	-1.270790	0.482433
O	1.744443	-2.104650	0.218552
H	1.615963	-1.293031	0.768423
O	1.228512	0.165855	1.594153
H	0.360675	0.372201	1.176654
H	0.924194	-2.628449	0.359238
H	1.833365	0.860757	1.258055
O	-0.983202	3.264919	-0.705407
H	-1.761151	3.814042	-0.846513
O	-3.192345	-0.689263	1.253602
H	-2.686730	-1.218822	1.899370
O	-2.618006	-2.485438	-1.117282
H	-3.047700	-3.209066	-1.583405
H	0.283810	-0.451999	4.567970
O	1.464663	-1.194738	-2.088222
H	1.625438	-1.592971	-1.131045
H	0.453197	-0.985957	-2.131962
O	2.466861	1.127081	-2.260354
H	1.684381	1.599559	-2.600867
H	2.593150	1.473681	-1.347680
O	0.600144	-1.102561	3.932905
H	0.906550	-0.575451	3.166028
H	1.931276	-0.274460	-2.139864
O	-0.661497	-3.388527	0.575155
H	-0.977913	-3.042526	1.446187
H	-0.607041	-4.344284	0.679804
O	2.700767	2.079907	0.291808
H	3.605566	2.269253	0.561075
H	2.227736	2.951308	0.298730
O	-1.077206	0.695574	0.291218
H	-1.906804	0.327477	0.676196
H	-1.217293	1.638397	0.074905
O	1.331224	4.377710	0.252482
H	1.170627	4.601463	1.174874
H	0.464675	4.061066	-0.080186
O	-0.972282	-0.537826	-2.086531
H	-1.005548	-0.053014	-1.222478
H	-1.589334	-1.289195	-1.947294
O	-0.071608	2.145201	-3.025152
H	-0.280082	2.541773	-3.877745
H	-1.905753	-2.911096	3.477807
H	-0.528389	1.291384	-3.019547
H	-0.765784	-1.855542	3.301173
H	-1.939128	-2.903088	-0.544442

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

MOLECULAR INFO


Multiplicity	1
Charge	1

Bond distances

Atom1	Atom2	Distance
O1	H43	0.962687
O1	H45	0.991579
H2	O10	0.982344
H3	O12	0.968072
O4	H8	0.983344
O4	H5	0.988732
O6	H7	0.984899
O6	H9	0.980662
O10	H11	0.962627
O12	H13	0.976266
O14	H46	0.981556
O14	H15	0.962053
H16	O23	0.962604
O17	H18	1.049107
O17	H19	1.033715
O17	H25	1.033105
O20	H21	0.975428
O20	H22	0.984406
O23	H24	0.979709
O26	H27	0.989208
O26	H28	0.963010
O29	H31	0.991537
O29	H30	0.962818
O32	H34	0.977410
O32	H33	0.985868
O35	H37	0.980734
O35	H36	0.962634
O38	H39	0.991331
O38	H40	0.982189
O41	H42	0.963144
O41	H44	0.968341

Solvation input


CPCM Dielectric	-0.15592270Eh
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	-1144.80524176	Eh
Nuclear Repulsion	1482.85984067	Eh
Electronic Energy	-2627.66508243	Eh
One Electron Energy	-4516.58703836	Eh
Two Electron Energy	1888.92195593	Eh
Potential Energy	-2282.21991530	Eh
Kinetic Energy	1137.41467353	Eh
Virial Ratio	2.00649769

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	-2.80374	0.33284	-2.47089
y	0.58424	-0.04735	0.53689
z	1.11916	-0.81078	0.30837
μ [Debye]			6.47469

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1144.80524176	Eh
Dispersion correction	-0.0210883	Eh
Final Single Point Energy	-1144.67626875	Eh
CPCM Dielectric	-0.1559227	Eh
Nuclear Repulsion	1482.85984067	Eh

Report data

This HTML file

Title:	/15H2O/14H2OH3O/water CONF18_orca
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/497011
Program:	Orca 5.0.4 - RELEASE
Author:	Lamsabhi, Al Mokhtar: Yáñez, Manuel
Formula:	H31O15
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