Temephos_CONF718_water

Title:	Temephos_CONF718_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/391951
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_CONF718_water
S	0.022933	-3.356901	-0.412010
S	-6.662673	1.853266	1.657217
S	3.706133	2.367205	-0.190611
P	-5.379912	0.849051	0.653803
P	5.185816	1.228227	-0.619001
O	-4.207378	0.267824	1.599031
O	5.076697	-0.304606	-0.111857
O	-4.646925	1.615565	-0.541330
O	-5.862091	-0.479566	-0.077159
O	5.515985	1.004210	-2.159282
O	6.613246	1.625029	-0.037150
C	-1.193195	-2.223660	0.194600
C	1.514671	-2.411741	-0.311018
C	-3.210122	-0.557928	1.096919
C	3.885230	-1.001203	-0.190732
C	-2.295800	-2.754373	0.857604
C	2.328524	-2.321210	-1.433119
C	-1.109738	-0.849821	-0.010621
C	1.907419	-1.808615	0.881880
C	-3.315193	-1.923311	1.294971
C	3.526341	-1.622256	-1.373592
C	-2.110192	-0.012279	0.454768
C	3.084110	-1.083441	0.938436
C	-4.190106	2.963939	-0.370825
C	-6.991791	-0.459929	-0.960104
C	5.450156	2.086755	-3.096604
C	6.759845	2.041848	1.326956
H	-2.367360	-3.819163	1.038944
H	2.030486	-2.784846	-2.364255
H	-0.263243	-0.417536	-0.527254
H	1.287897	-1.887629	1.765631
H	-4.172184	-2.338063	1.809211
H	4.162494	-1.558979	-2.246338
H	-2.020409	1.057385	0.318212
H	3.386527	-0.599996	1.857950
H	-3.475755	3.041148	0.449646
H	-5.027883	3.636057	-0.186091
H	-3.698375	3.244615	-1.298360
H	-7.206661	-1.493800	-1.214512
H	-7.862492	-0.021861	-0.471890
H	-6.765941	0.096070	-1.869531
H	6.179200	2.860108	-2.855806
H	5.683281	1.665242	-4.070378
H	4.451560	2.521472	-3.120700
H	7.807441	2.295833	1.463191
H	6.146327	2.917767	1.536611
H	6.493489	1.237876	2.013387

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	1.768844
S1	C12	1.769514
S2	P4	1.913312
S3	P5	1.915790
P4	O6	1.614347
P4	O8	1.597860
P4	O9	1.591234
P5	O10	1.591119
P5	O11	1.591716
P5	O7	1.618233
O6	C14	1.388705
O7	C15	1.382412
O8	C24	1.433830
O9	C25	1.433945
O10	C26	1.433461
O11	C27	1.433881
C12	C16	1.391750
C12	C18	1.391587
C13	C17	1.389123
C13	C19	1.393204
C14	C20	1.383667
C14	C22	1.385618
C15	C23	1.386931
C15	C21	1.383353
C16	H28	1.082489
C16	C20	1.386043
C17	C21	1.388109
C17	H29	1.082035
C18	H30	1.081820
C18	C22	1.385270
C19	C23	1.383357
C19	H31	1.082158
C20	H32	1.082079
C21	H33	1.081841
C22	H34	1.082077
C23	H35	1.081980
C24	H38	1.086692
C24	H37	1.089835
C24	H36	1.090610
C25	H40	1.090127
C25	H39	1.086178
C25	H41	1.089587
C26	H42	1.089754
C26	H43	1.086396
C26	H44	1.089382
C27	H45	1.086520
C27	H46	1.089768
C27	H47	1.090185

Solvation input


CPCM Dielectric	-0.03704988Eh
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	-2950.72172310	Eh
Nuclear Repulsion	3309.18723723	Eh
Electronic Energy	-6259.90896033	Eh
One Electron Energy	-10649.73802415	Eh
Two Electron Energy	4389.82906382	Eh
Potential Energy	-5893.28583893	Eh
Kinetic Energy	2942.56411583	Eh
Virial Ratio	2.00277228
Dispersion correction	-0.023740243	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	5.01993	-3.20437	1.81556
y	6.57283	-6.18304	0.38980
z	-7.45866	5.87631	-1.58235
μ [Debye]			6.20117

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2950.7217231	Eh
Final Single Point Energy	-2950.74546334
CPCM Dielectric	-0.03704988	Eh
Nuclear Repulsion	3309.18723723	Eh
Dispersion correction	-0.023740243	Eh

Report data

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