/15H2O/14H2OH3O/water CONF246

JOB |

Atomic coordinates [Å]

46
/15H2O/14H2OH3O/water CONF246_orca
O	-0.519411	0.393542	1.734392
H	0.691026	0.036005	4.643280
H	-3.651010	0.743536	-2.016607
O	4.742292	-0.248645	1.237741
H	4.397242	-0.546241	0.389569
O	-1.744761	3.243148	-1.561459
H	-1.653911	4.189914	-1.413809
H	5.521157	-0.796392	1.378152
H	-2.037708	2.855952	-0.707012
O	1.129920	0.475345	3.909189
H	0.457056	0.503458	3.199580
O	-3.646928	0.132406	-1.235832
H	-4.554789	-0.170325	-1.127854
O	-1.744927	-1.763493	-1.531655
H	-2.470475	-1.101206	-1.455972
H	2.192768	-0.428580	-0.467252
O	0.280120	-0.704529	-2.490675
H	-0.598058	-1.126117	-2.079204
H	0.269744	0.317076	-2.369462
O	2.832692	-1.449272	2.896035
H	2.235302	-0.753455	3.244386
H	3.493591	-0.977952	2.352059
O	2.268269	-1.262053	-0.981649
H	2.052763	-1.958080	-0.324302
H	1.072776	-1.022356	-1.923671
O	1.584360	-2.898577	1.099374
H	2.047894	-2.385362	1.821005
H	1.868757	-3.814080	1.185806
O	-3.473260	1.907678	-3.229364
H	-2.886131	2.511259	-2.730461
H	-2.898094	1.501340	-3.885874
O	0.516825	1.795166	-2.091291
H	-0.292262	2.323863	-1.921718
H	0.971012	1.734772	-1.228497
O	1.671383	1.072420	0.329291
H	2.286009	1.488521	0.941884
H	0.876301	0.826002	0.862235
O	-2.565919	1.806127	0.598184
H	-3.240329	2.190218	1.168422
H	-3.037967	1.156990	0.026443
O	-0.977124	-2.207834	1.036119
H	-0.056184	-2.564079	1.089444
H	-1.273618	0.927684	1.405736
H	-1.510461	-2.747656	1.628303
H	-0.735470	-0.540153	1.523343
H	-1.508666	-1.992486	-0.604555

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	H45	0.981330
O1	H43	0.980893
H2	O10	0.961529
H3	O12	0.991517
O4	H5	0.962818
O4	H8	0.962483
O6	H7	0.962507
O6	H9	0.982761
O10	H11	0.978305
O12	H13	0.963077
O14	H46	0.983754
O14	H15	0.985278
H16	O23	0.982335
O17	H19	1.028823
O17	H25	1.025091
O17	H18	1.057469
O20	H22	0.977159
O20	H21	0.981012
O23	H24	0.981326
O26	H28	0.962548
O26	H27	0.999502
O29	H30	0.978741
O29	H31	0.962773
O32	H34	0.976907
O32	H33	0.981273
O35	H36	0.962380
O35	H37	0.988386
O38	H39	0.963082
O38	H40	0.985442
O41	H44	0.962568
O41	H42	0.988880

Solvation input


CPCM Dielectric	-0.16651965Eh
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	-1144.79729331	Eh
Nuclear Repulsion	1461.34773797	Eh
Electronic Energy	-2606.14503128	Eh
One Electron Energy	-4473.03919495	Eh
Two Electron Energy	1866.89416367	Eh
Potential Energy	-2282.24912137	Eh
Kinetic Energy	1137.45182806	Eh
Virial Ratio	2.00645783

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	-2.24098	-0.60023	-2.84122
y	-0.18262	-0.03218	-0.21480
z	2.64152	-0.89793	1.74360
μ [Debye]			8.49081

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1144.79729331	Eh
Dispersion correction	-0.02068892	Eh
Final Single Point Energy	-1144.67324194	Eh
CPCM Dielectric	-0.16651965	Eh
Nuclear Repulsion	1461.34773797	Eh

JOB |

Atomic coordinates [Å]

46
/15H2O/14H2OH3O/water CONF246_orca
O	-0.518729	0.393771	1.734792
H	0.687374	0.027883	4.640402
H	-3.651125	0.743222	-2.016548
O	4.741823	-0.247405	1.238965
H	4.396259	-0.543543	0.390525
O	-1.745175	3.242477	-1.563293
H	-1.655268	4.189604	-1.416117
H	5.521528	-0.794158	1.378109
H	-2.037929	2.855876	-0.708592
O	1.129599	0.470635	3.909609
H	0.459057	0.504629	3.197913
O	-3.646754	0.133762	-1.234599
H	-4.554377	-0.169277	-1.125980
O	-1.743839	-1.762231	-1.529375
H	-2.469436	-1.100233	-1.453915
H	2.193023	-0.429444	-0.466413
O	0.280779	-0.703899	-2.490414
H	-0.598045	-1.124467	-2.079494
H	0.271316	0.318051	-2.371018
O	2.832878	-1.450348	2.895031
H	2.234037	-0.756339	3.244651
H	3.492124	-0.977270	2.350807
O	2.267607	-1.262628	-0.981401
H	2.052764	-1.958806	-0.323903
H	1.072242	-1.022192	-1.921658
O	1.584278	-2.899468	1.099712
H	2.047173	-2.385914	1.821651
H	1.868238	-3.815077	1.186724
O	-3.475498	1.907325	-3.230998
H	-2.886788	2.509969	-2.733241
H	-2.901373	1.499352	-3.887365
O	0.517595	1.795851	-2.090667
H	-0.292018	2.323970	-1.921970
H	0.971048	1.736438	-1.227305
O	1.670773	1.072805	0.328188
H	2.286108	1.488444	0.940497
H	0.876150	0.826545	0.861816
O	-2.564067	1.806212	0.598505
H	-3.237622	2.192815	1.168117
H	-3.037576	1.157395	0.027560
O	-0.976101	-2.207015	1.036887
H	-0.055551	-2.564529	1.089505
H	-1.273028	0.927867	1.406089
H	-1.510014	-2.746196	1.629248
H	-0.734596	-0.539858	1.523078
H	-1.507060	-1.991093	-0.602304

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	H45	0.981369
O1	H43	0.980954
H2	O10	0.962107
H3	O12	0.991416
O4	H5	0.962789
O4	H8	0.962414
O6	H7	0.962701
O6	H9	0.982690
O10	H11	0.978414
O12	H13	0.963021
O14	H46	0.983820
O14	H15	0.985102
H16	O23	0.982329
O17	H19	1.028944
O17	H25	1.025284
O17	H18	1.057386
O20	H22	0.977030
O20	H21	0.981067
O23	H24	0.981389
O26	H28	0.962572
O26	H27	0.999603
O29	H30	0.978530
O29	H31	0.962746
O32	H34	0.977007
O32	H33	0.981245
O35	H36	0.962453
O35	H37	0.988346
O38	H39	0.963118
O38	H40	0.985471
O41	H44	0.962637
O41	H42	0.988937

Solvation input


CPCM Dielectric	-0.16655818Eh
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	-1144.79733310	Eh
Nuclear Repulsion	1461.45517740	Eh
Electronic Energy	-2606.25251050	Eh
One Electron Energy	-4473.25298090	Eh
Two Electron Energy	1867.00047039	Eh
Potential Energy	-2282.24962320	Eh
Kinetic Energy	1137.45229010	Eh
Virial Ratio	2.00645745

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	-2.24514	-0.59895	-2.84409
y	-0.17858	-0.03192	-0.21049
z	2.63507	-0.89676	1.73830
μ [Debye]			8.48932

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1144.7973331	Eh
Dispersion correction	-0.02069264	Eh
Final Single Point Energy	-1144.67324936	Eh
CPCM Dielectric	-0.16655818	Eh
Nuclear Repulsion	1461.4551774	Eh

JOB |

Atomic coordinates [Å]

46
/15H2O/14H2OH3O/water CONF246_orca
O	-0.518729	0.393771	1.734792
H	0.687374	0.027883	4.640402
H	-3.651125	0.743222	-2.016548
O	4.741823	-0.247405	1.238965
H	4.396259	-0.543543	0.390525
O	-1.745175	3.242477	-1.563293
H	-1.655268	4.189604	-1.416117
H	5.521528	-0.794158	1.378109
H	-2.037929	2.855876	-0.708592
O	1.129599	0.470635	3.909609
H	0.459057	0.504629	3.197913
O	-3.646754	0.133762	-1.234599
H	-4.554377	-0.169277	-1.125980
O	-1.743839	-1.762231	-1.529375
H	-2.469436	-1.100233	-1.453915
H	2.193023	-0.429444	-0.466413
O	0.280779	-0.703899	-2.490414
H	-0.598045	-1.124467	-2.079494
H	0.271316	0.318051	-2.371018
O	2.832878	-1.450348	2.895031
H	2.234037	-0.756339	3.244651
H	3.492124	-0.977270	2.350807
O	2.267607	-1.262628	-0.981401
H	2.052764	-1.958806	-0.323903
H	1.072242	-1.022192	-1.921658
O	1.584278	-2.899468	1.099712
H	2.047173	-2.385914	1.821651
H	1.868238	-3.815077	1.186724
O	-3.475498	1.907325	-3.230998
H	-2.886788	2.509969	-2.733241
H	-2.901373	1.499352	-3.887365
O	0.517595	1.795851	-2.090667
H	-0.292018	2.323970	-1.921970
H	0.971048	1.736438	-1.227305
O	1.670773	1.072805	0.328188
H	2.286108	1.488444	0.940497
H	0.876150	0.826545	0.861816
O	-2.564067	1.806212	0.598505
H	-3.237622	2.192815	1.168117
H	-3.037576	1.157395	0.027560
O	-0.976101	-2.207015	1.036887
H	-0.055551	-2.564529	1.089505
H	-1.273028	0.927867	1.406089
H	-1.510014	-2.746196	1.629248
H	-0.734596	-0.539858	1.523078
H	-1.507060	-1.991093	-0.602304

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	H45	0.981369
O1	H43	0.980954
H2	O10	0.962107
H3	O12	0.991416
O4	H5	0.962789
O4	H8	0.962414
O6	H7	0.962701
O6	H9	0.982690
O10	H11	0.978414
O12	H13	0.963021
O14	H46	0.983820
O14	H15	0.985102
H16	O23	0.982329
O17	H19	1.028944
O17	H25	1.025284
O17	H18	1.057386
O20	H22	0.977030
O20	H21	0.981067
O23	H24	0.981389
O26	H28	0.962572
O26	H27	0.999603
O29	H30	0.978530
O29	H31	0.962746
O32	H34	0.977007
O32	H33	0.981245
O35	H36	0.962453
O35	H37	0.988346
O38	H39	0.963118
O38	H40	0.985471
O41	H44	0.962637
O41	H42	0.988937

Solvation input


CPCM Dielectric	-0.16656657Eh
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	-1144.79734862	Eh
Nuclear Repulsion	1461.45517740	Eh
Electronic Energy	-2606.25252602	Eh
One Electron Energy	-4473.25264805	Eh
Two Electron Energy	1867.00012203	Eh
Potential Energy	-2282.24934911	Eh
Kinetic Energy	1137.45200049	Eh
Virial Ratio	2.00645772

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	-2.24514	-0.59857	-2.84371
y	-0.17858	-0.03200	-0.21058
z	2.63507	-0.89629	1.73878
μ [Debye]			8.48913

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1144.79734862	Eh
Dispersion correction	-0.02069264	Eh
Final Single Point Energy	-1144.67326487	Eh
CPCM Dielectric	-0.16656657	Eh
Nuclear Repulsion	1461.4551774	Eh

Report data

This HTML file

Title:	/15H2O/14H2OH3O/water CONF246_orca
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/497035
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