/15H2O/14H2O/water CONF13

JOB |

Atomic coordinates [Å]

42
/15H2O/14H2O/water CONF13_orca
O	-1.781602	-0.637400	0.711920
H	1.811859	-2.696796	-3.045500
H	2.202333	1.298140	0.977609
O	-0.473408	1.378735	-0.475939
H	-0.951890	0.611554	-0.075243
O	0.270796	0.030961	3.773483
H	0.353999	-0.731280	3.169247
H	-0.598946	2.114909	0.163291
H	-0.621638	0.379381	3.582473
O	1.338237	-2.075926	-2.482463
H	1.653740	-1.181380	-2.757074
O	2.192190	0.928529	0.073778
H	1.256724	1.044003	-0.200962
O	0.270993	-1.999236	1.847552
H	1.033039	-1.979196	1.204981
H	0.138202	-2.923993	2.078889
O	2.271568	-1.782920	0.154577
H	2.315511	-0.798668	0.146510
H	1.950029	-2.007758	-0.738928
O	-0.720804	3.164548	1.605970
H	0.141800	2.909441	1.982970
H	-1.349773	2.592750	2.076525
O	-2.174864	1.022650	2.828689
H	-2.202603	0.406390	2.065875
H	-2.996043	0.885871	3.312326
O	-1.308955	-1.506529	-3.257757
H	-0.427160	-1.827049	-2.991616
H	-1.199905	-0.539691	-3.291725
O	1.659512	1.997931	2.598236
H	2.247966	2.402080	3.243140
H	1.203506	1.257227	3.072082
O	-2.988317	-2.041696	-1.229159
H	-2.376743	-1.852434	-1.983803
H	-2.814964	-2.964599	-1.002295
O	-0.597343	1.217057	-3.121902
H	-0.644706	1.388302	-2.150863
H	-0.936284	2.008333	-3.551867
O	2.059250	0.455000	-3.151879
H	2.398483	0.788259	-2.310207
H	-1.077380	-1.218451	1.077240
H	1.152346	0.822827	-3.216920
H	-2.271358	-1.166315	0.033626

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	H40	0.983365
O1	H42	0.989795
H2	O10	0.962709
H3	O12	0.976538
O4	H8	0.983019
O4	H5	0.988974
O6	H7	0.976235
O6	H9	0.976893
O10	H11	0.987505
O12	H13	0.981791
O14	H16	0.962458
O14	H15	0.997002
O17	H18	0.985265
O17	H19	0.975854
O20	H22	0.971585
O20	H21	0.975343
O23	H24	0.981036
O23	H25	0.962781
O26	H28	0.973561
O26	H27	0.975257
O29	H30	0.962037
O29	H31	0.990512
O32	H34	0.966058
O32	H33	0.989611
O35	H36	0.987160
O35	H37	0.962221
O38	H41	0.980817
O38	H39	0.966722

Solvation input


CPCM Dielectric	-0.08611002Eh
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	-1068.05481075	Eh
Nuclear Repulsion	1295.57863736	Eh
Electronic Energy	-2363.63344811	Eh
One Electron Energy	-4056.66338520	Eh
Two Electron Energy	1693.02993710	Eh
Potential Energy	-2129.30700162	Eh
Kinetic Energy	1061.25219087	Eh
Virial Ratio	2.00640999

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-0.53634	-0.16780	-0.70414
y	-1.06671	-0.08226	-1.14897
z	0.93188	-0.11255	0.81933
μ [Debye]			4.00867

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1068.05481075	Eh
Dispersion correction	-0.01878996	Eh
Final Single Point Energy	-1067.93563822	Eh
CPCM Dielectric	-0.08611002	Eh
Nuclear Repulsion	1295.57863736	Eh

JOB |

Atomic coordinates [Å]

42
/15H2O/14H2O/water CONF13_orca
O	-1.781849	-0.638566	0.711358
H	1.808782	-2.697796	-3.041678
H	2.202101	1.297009	0.978187
O	-0.473465	1.380010	-0.475752
H	-0.951048	0.612792	-0.074565
O	0.271590	0.028831	3.773913
H	0.352622	-0.731381	3.166888
H	-0.600482	2.116086	0.162915
H	-0.619857	0.379139	3.583875
O	1.336880	-2.074375	-2.480078
H	1.654656	-1.182012	-2.758436
O	2.192962	0.930156	0.074287
H	1.257829	1.044595	-0.199079
O	0.270093	-1.999820	1.846428
H	1.034490	-1.978245	1.206946
H	0.138536	-2.924225	2.078801
O	2.273798	-1.782083	0.155098
H	2.317467	-0.797656	0.148001
H	1.947562	-2.005402	-0.736958
O	-0.720374	3.166183	1.608508
H	0.141792	2.908442	1.984723
H	-1.349245	2.592272	2.076688
O	-2.177869	1.022684	2.830354
H	-2.202928	0.403270	2.070008
H	-3.000923	0.888108	3.309987
O	-1.310472	-1.506473	-3.260402
H	-0.429153	-1.826316	-2.990931
H	-1.201092	-0.539234	-3.291510
O	1.660248	1.997031	2.597203
H	2.249035	2.402564	3.240894
H	1.203532	1.258089	3.073023
O	-2.985698	-2.043104	-1.228130
H	-2.377232	-1.853661	-1.984342
H	-2.814214	-2.963699	-1.005069
O	-0.595523	1.217986	-3.122374
H	-0.640478	1.388718	-2.151391
H	-0.935798	2.008750	-3.551936
O	2.059320	0.453239	-3.154253
H	2.395485	0.789584	-2.316032
H	-1.076551	-1.219001	1.074400
H	1.152881	0.819049	-3.218332
H	-2.270046	-1.167964	0.033595

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	H40	0.982929
O1	H42	0.988919
H2	O10	0.962673
H3	O12	0.975551
O4	H8	0.982770
O4	H5	0.988767
O6	H7	0.976201
O6	H9	0.976477
O10	H11	0.987308
O12	H13	0.980968
O14	H16	0.962200
O14	H15	0.996848
O17	H18	0.985421
O17	H19	0.975738
O20	H22	0.971620
O20	H21	0.975345
O23	H24	0.981034
O23	H25	0.962069
O26	H28	0.973901
O26	H27	0.975519
O29	H30	0.962011
O29	H31	0.990469
O32	H34	0.962631
O32	H33	0.988927
O35	H36	0.986903
O35	H37	0.962091
O38	H41	0.979569
O38	H39	0.963716

Solvation input


CPCM Dielectric	-0.08620412Eh
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	-1068.05471557	Eh
Nuclear Repulsion	1295.42631998	Eh
Electronic Energy	-2363.48103555	Eh
One Electron Energy	-4056.32985754	Eh
Two Electron Energy	1692.84882199	Eh
Potential Energy	-2129.33329772	Eh
Kinetic Energy	1061.27858215	Eh
Virial Ratio	2.00638488

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-0.54234	-0.16472	-0.70705
y	-1.06669	-0.08337	-1.15006
z	0.92921	-0.11274	0.81647
μ [Debye]			4.01024

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1068.05471557	Eh
Dispersion correction	-0.01878568	Eh
Final Single Point Energy	-1067.93567416	Eh
CPCM Dielectric	-0.08620412	Eh
Nuclear Repulsion	1295.42631998	Eh

JOB |

Atomic coordinates [Å]

42
/15H2O/14H2O/water CONF13_orca
O	-1.782313	-0.639570	0.711273
H	1.804261	-2.698242	-3.035548
H	2.202447	1.299854	0.978913
O	-0.473050	1.381190	-0.476060
H	-0.951282	0.615134	-0.074279
O	0.273568	0.026799	3.774334
H	0.352247	-0.733736	3.167220
H	-0.598969	2.117313	0.162162
H	-0.618814	0.375033	3.587826
O	1.332939	-2.073747	-2.474643
H	1.653332	-1.182713	-2.754142
O	2.195454	0.931308	0.076203
H	1.261975	1.047909	-0.199613
O	0.270088	-1.999880	1.846514
H	1.031052	-1.977734	1.203665
H	0.138806	-2.924146	2.079072
O	2.277150	-1.780443	0.157911
H	2.321090	-0.796066	0.149886
H	1.952512	-2.003768	-0.734733
O	-0.721251	3.167051	1.612117
H	0.141226	2.909222	1.987684
H	-1.348889	2.593088	2.081781
O	-2.182084	1.021851	2.833381
H	-2.208036	0.406987	2.069775
H	-3.007690	0.888658	3.308488
O	-1.313028	-1.505410	-3.263680
H	-0.431344	-1.824812	-2.994461
H	-1.202081	-0.538208	-3.295252
O	1.659819	1.998085	2.596682
H	2.249636	2.402163	3.240294
H	1.207146	1.255203	3.069669
O	-2.983579	-2.045820	-1.227794
H	-2.376668	-1.855413	-1.984105
H	-2.812373	-2.965210	-1.006327
O	-0.593194	1.219675	-3.123169
H	-0.639791	1.388024	-2.152150
H	-0.934004	2.010264	-3.552385
O	2.059035	0.449059	-3.161265
H	2.394681	0.789146	-2.325889
H	-1.078395	-1.220226	1.075898
H	1.153849	0.816171	-3.224116
H	-2.268207	-1.170423	0.033591

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	H40	0.982656
O1	H42	0.988509
H2	O10	0.962680
H3	O12	0.975069
O4	H8	0.982375
O4	H5	0.988421
O6	H7	0.976315
O6	H9	0.975909
O10	H11	0.987276
O12	H13	0.980333
O14	H16	0.962074
O14	H15	0.996399
O17	H18	0.985390
O17	H19	0.975744
O20	H22	0.971569
O20	H21	0.975394
O23	H24	0.980727
O23	H25	0.961817
O26	H28	0.974056
O26	H27	0.975635
O29	H30	0.961977
O29	H31	0.990204
O32	H34	0.961060
O32	H33	0.988232
O35	H36	0.986606
O35	H37	0.961982
O38	H41	0.978817
O38	H39	0.962378

Solvation input


CPCM Dielectric	-0.08625283Eh
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	-1068.05453343	Eh
Nuclear Repulsion	1295.00617822	Eh
Electronic Energy	-2363.06071164	Eh
One Electron Energy	-4055.48490766	Eh
Two Electron Energy	1692.42419601	Eh
Potential Energy	-2129.34419896	Eh
Kinetic Energy	1061.28966553	Eh
Virial Ratio	2.00637420

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-0.54219	-0.15980	-0.70199
y	-1.06278	-0.08330	-1.14608
z	0.91503	-0.11237	0.80266
μ [Debye]			3.97899

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1068.05453343	Eh
Dispersion correction	-0.01876966	Eh
Final Single Point Energy	-1067.93569088	Eh
CPCM Dielectric	-0.08625283	Eh
Nuclear Repulsion	1295.00617822	Eh

JOB |

Atomic coordinates [Å]

42
/15H2O/14H2O/water CONF13_orca
O	-1.782313	-0.639570	0.711273
H	1.804261	-2.698242	-3.035548
H	2.202447	1.299854	0.978913
O	-0.473050	1.381190	-0.476060
H	-0.951282	0.615134	-0.074279
O	0.273568	0.026799	3.774334
H	0.352247	-0.733736	3.167220
H	-0.598969	2.117313	0.162162
H	-0.618814	0.375033	3.587826
O	1.332939	-2.073747	-2.474643
H	1.653332	-1.182713	-2.754142
O	2.195454	0.931308	0.076203
H	1.261975	1.047909	-0.199613
O	0.270088	-1.999880	1.846514
H	1.031052	-1.977734	1.203665
H	0.138806	-2.924146	2.079072
O	2.277150	-1.780443	0.157911
H	2.321090	-0.796066	0.149886
H	1.952512	-2.003768	-0.734733
O	-0.721251	3.167051	1.612117
H	0.141226	2.909222	1.987684
H	-1.348889	2.593088	2.081781
O	-2.182084	1.021851	2.833381
H	-2.208036	0.406987	2.069775
H	-3.007690	0.888658	3.308488
O	-1.313028	-1.505410	-3.263680
H	-0.431344	-1.824812	-2.994461
H	-1.202081	-0.538208	-3.295252
O	1.659819	1.998085	2.596682
H	2.249636	2.402163	3.240294
H	1.207146	1.255203	3.069669
O	-2.983579	-2.045820	-1.227794
H	-2.376668	-1.855413	-1.984105
H	-2.812373	-2.965210	-1.006327
O	-0.593194	1.219675	-3.123169
H	-0.639791	1.388024	-2.152150
H	-0.934004	2.010264	-3.552385
O	2.059035	0.449059	-3.161265
H	2.394681	0.789146	-2.325889
H	-1.078395	-1.220226	1.075898
H	1.153849	0.816171	-3.224116
H	-2.268207	-1.170423	0.033591

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	H40	0.982656
O1	H42	0.988509
H2	O10	0.962680
H3	O12	0.975069
O4	H8	0.982375
O4	H5	0.988421
O6	H7	0.976315
O6	H9	0.975909
O10	H11	0.987276
O12	H13	0.980333
O14	H16	0.962074
O14	H15	0.996399
O17	H18	0.985390
O17	H19	0.975744
O20	H22	0.971569
O20	H21	0.975394
O23	H24	0.980727
O23	H25	0.961817
O26	H28	0.974056
O26	H27	0.975635
O29	H30	0.961977
O29	H31	0.990204
O32	H34	0.961060
O32	H33	0.988232
O35	H36	0.986606
O35	H37	0.961982
O38	H41	0.978817
O38	H39	0.962378

Solvation input


CPCM Dielectric	-0.08625360Eh
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	-1068.05450894	Eh
Nuclear Repulsion	1295.00617822	Eh
Electronic Energy	-2363.06068716	Eh
One Electron Energy	-4055.48338997	Eh
Two Electron Energy	1692.42270281	Eh
Potential Energy	-2129.34237547	Eh
Kinetic Energy	1061.28786653	Eh
Virial Ratio	2.00637588

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-0.54219	-0.15964	-0.70183
y	-1.06278	-0.08334	-1.14612
z	0.91503	-0.11224	0.80279
μ [Debye]			3.97905

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1068.05450894	Eh
Dispersion correction	-0.01876966	Eh
Final Single Point Energy	-1067.93566639	Eh
CPCM Dielectric	-0.0862536	Eh
Nuclear Repulsion	1295.00617822	Eh

Report data

This HTML file

Title:	/15H2O/14H2O/water CONF13_orca
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/496893
Program:	Orca 5.0.4 - RELEASE
Author:	Lamsabhi, Al Mokhtar: Yáñez, Manuel
Formula:	H28O14
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