Temephos_CONF432_water

Title:	Temephos_CONF432_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/392093
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_CONF432_water
S	-0.027888	-2.676918	-0.479112
S	-6.734124	-0.872086	0.285965
S	6.338303	-0.498364	-1.884790
P	-6.015984	0.901914	0.263176
P	6.215212	0.465239	-0.238257
O	-4.460038	1.057112	0.689039
O	4.710466	0.779792	0.290094
O	-6.674564	1.972841	1.239434
O	-6.003774	1.679658	-1.125025
O	6.954464	-0.263330	0.963108
O	6.822495	1.936250	-0.180369
C	-1.359642	-1.559881	-0.139263
C	1.374911	-1.620453	-0.241316
C	-3.465790	0.159281	0.377386
C	3.632598	-0.053875	0.097226
C	-2.283674	-1.269051	-1.133310
C	1.389721	-0.306860	-0.702386
C	-1.500479	-0.987137	1.122496
C	2.500522	-2.140862	0.386282
C	-3.344565	-0.410394	-0.879785
C	2.515916	0.478510	-0.528799
C	-2.550196	-0.125523	1.381660
C	3.636632	-1.361659	0.551953
C	-7.129936	1.597240	2.547304
C	-7.121423	1.617838	-2.020408
C	6.934047	0.241483	2.309012
C	6.454984	2.909131	-1.168579
H	-2.176893	-1.698166	-2.120610
H	0.523986	0.112972	-1.198019
H	-0.789412	-1.210838	1.906920
H	2.497121	-3.155084	0.763733
H	-4.038656	-0.178100	-1.676081
H	2.526818	1.501337	-0.882939
H	-2.662422	0.322758	2.360330
H	4.499715	-1.772924	1.059555
H	-6.315441	1.199617	3.152604
H	-7.929612	0.860281	2.483432
H	-7.511201	2.502070	3.012167
H	-7.324268	0.590110	-2.319512
H	-8.013458	2.049955	-1.567751
H	-6.845651	2.200150	-2.895225
H	7.416812	-0.511912	2.924839
H	7.489749	1.175049	2.383718
H	5.915110	0.390322	2.664502
H	5.382849	3.105771	-1.151493
H	6.988747	3.822209	-0.920577
H	6.747776	2.579770	-2.165268

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	1.772148
S1	C12	1.771112
S2	P4	1.913980
S3	P5	1.911741
P4	O6	1.620621
P4	O9	1.591269
P4	O8	1.591757
P5	O11	1.592488
P5	O7	1.625533
P5	O10	1.587635
O6	C14	1.375412
O7	C15	1.376226
O8	C24	1.434909
O9	C25	1.433413
O10	C26	1.437606
O11	C27	1.434615
C12	C16	1.388001
C12	C18	1.392805
C13	C19	1.389858
C13	C17	1.392240
C14	C22	1.388522
C14	C20	1.385534
C15	C23	1.384591
C15	C21	1.386477
C16	H28	1.081806
C16	C20	1.388185
C17	H29	1.082316
C17	C21	1.383927
C18	C22	1.382552
C18	H30	1.082118
C19	C23	1.387570
C19	H31	1.082186
C20	H32	1.081578
C21	H33	1.082455
C22	H34	1.082287
C23	H35	1.082456
C24	H36	1.089906
C24	H38	1.086360
C24	H37	1.089344
C25	H39	1.089419
C25	H41	1.086482
C25	H40	1.089656
C26	H43	1.089005
C26	H44	1.089385
C26	H42	1.086236
C27	H46	1.086333
C27	H47	1.089768
C27	H45	1.090153

Solvation input


CPCM Dielectric	-0.03953141Eh
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	-2950.72141486	Eh
Nuclear Repulsion	3239.95610113	Eh
Electronic Energy	-6190.67751600	Eh
One Electron Energy	-10511.30937575	Eh
Two Electron Energy	4320.63185975	Eh
Potential Energy	-5893.27544924	Eh
Kinetic Energy	2942.55403437	Eh
Virial Ratio	2.00277561
Dispersion correction	-0.023552400	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-3.78513	2.74853	-1.03660
y	11.76798	-9.02901	2.73896
z	5.75462	-4.09963	1.65499
μ [Debye]			8.55022

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2950.72141486	Eh
Final Single Point Energy	-2950.74496726
CPCM Dielectric	-0.03953141	Eh
Nuclear Repulsion	3239.95610113	Eh
Dispersion correction	-0.023552400	Eh

Report data

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