Temephos_CONF299_water

Title:	Temephos_CONF299_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/392129
Program:	Orca 5.0.2 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C16H20O6P2S3
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

47
Temephos_CONF299_water
S	-0.058738	-3.879737	0.064592
S	-2.914692	2.086494	1.823470
S	3.948113	0.974872	-3.099804
P	-4.543964	1.364207	1.122176
P	4.627027	1.043399	-1.308997
O	-4.626757	-0.250346	1.034486
O	4.661767	-0.355020	-0.494661
O	-4.949017	1.750994	-0.366781
O	-5.889837	1.685598	1.907812
O	6.166976	1.375158	-1.094580
O	3.909461	2.080822	-0.331360
C	-1.393637	-2.750287	0.351119
C	1.309742	-2.767199	-0.112692
C	-3.533862	-1.054809	0.791133
C	3.527323	-1.139300	-0.382614
C	-2.175429	-2.895555	1.490242
C	1.528041	-1.730157	0.790873
C	-1.700977	-1.757514	-0.575563
C	2.214754	-2.985542	-1.145168
C	-3.251143	-2.047486	1.712234
C	2.631481	-0.905480	0.650437
C	-2.765329	-0.900896	-0.355050
C	3.331316	-2.173278	-1.280636
C	-4.818906	3.095535	-0.848051
C	-5.946359	1.604638	3.337450
C	6.741876	2.519248	-1.739616
C	2.585187	2.584103	-0.545430
H	-1.942358	-3.660646	2.218788
H	0.839128	-1.558565	1.607744
H	-1.108056	-1.645696	-1.473994
H	2.049473	-3.783943	-1.856556
H	-3.857939	-2.153315	2.601980
H	2.804283	-0.102443	1.355243
H	-3.001040	-0.138866	-1.086446
H	4.038067	-2.344918	-2.081277
H	-5.097748	3.075329	-1.897883
H	-3.791467	3.445979	-0.755059
H	-5.485889	3.770182	-0.312274
H	-5.272070	2.328195	3.794292
H	-6.969444	1.837433	3.619237
H	-5.698041	0.602562	3.687001
H	7.789471	2.541818	-1.453429
H	6.666560	2.435484	-2.823605
H	6.261622	3.441282	-1.411880
H	2.468193	3.438038	0.115865
H	2.445814	2.906078	-1.576265
H	1.838253	1.831157	-0.298300

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

MOLECULAR INFO


Multiplicity	1
Charge	0

Bond distances

Atom1	Atom2	Distance
S1	C13	1.772543
S1	C12	1.771923
S2	P4	1.915213
S3	P5	1.916405
P4	O9	1.591191
P4	O8	1.590806
P4	O6	1.619051
P5	O11	1.595908
P5	O10	1.589806
P5	O7	1.618618
O6	C14	1.378695
O7	C15	1.383695
O8	C24	1.433994
O9	C25	1.433044
O10	C26	1.433710
O11	C27	1.432766
C12	C18	1.392406
C12	C16	1.389209
C13	C17	1.392674
C13	C19	1.390226
C14	C20	1.383389
C14	C22	1.388549
C15	C21	1.387227
C15	C23	1.383464
C16	C20	1.387682
C16	H28	1.081881
C17	C21	1.384700
C17	H29	1.082277
C18	H30	1.082237
C18	C22	1.383931
C19	C23	1.387384
C19	H31	1.082051
C20	H32	1.082150
C21	H33	1.082350
C22	H34	1.082215
C23	H35	1.081658
C24	H37	1.089536
C24	H38	1.089528
C24	H36	1.086420
C25	H41	1.089956
C25	H40	1.086416
C25	H39	1.089452
C26	H43	1.089826
C26	H42	1.086217
C26	H44	1.090047
C27	H45	1.086372
C27	H47	1.088996
C27	H46	1.088905

Solvation input


CPCM Dielectric	-0.03574387Eh
Parameters:
Epsilon	78.3550
Refrac	1.3328
Epsilon function type	CPCM
Radii (Å):
S	2.4900
P	2.1200
O	1.5200
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-2950.72043518	Eh
Nuclear Repulsion	3362.08850571	Eh
Electronic Energy	-6312.80894089	Eh
One Electron Energy	-10755.65877837	Eh
Two Electron Energy	4442.84983748	Eh
Potential Energy	-5893.27976060	Eh
Kinetic Energy	2942.55932542	Eh
Virial Ratio	2.00277347
Dispersion correction	-0.024081400	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-4.69880	3.38831	-1.31049
y	13.02392	-11.20825	1.81567
z	2.29877	-1.50173	0.79703
μ [Debye]			6.04141

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2950.72043518	Eh
Final Single Point Energy	-2950.74451658
CPCM Dielectric	-0.03574387	Eh
Nuclear Repulsion	3362.08850571	Eh
Dispersion correction	-0.024081400	Eh

Report data

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