Temephos_CONF22_water

Title:	Temephos_CONF22_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/392159
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_CONF22_water
S	0.106118	-3.755973	0.212611
S	-4.666678	0.646426	2.661954
S	3.285803	2.088486	-0.130022
P	-4.846493	1.164391	0.827683
P	4.770505	1.209305	-0.957749
O	-4.375715	0.079231	-0.276118
O	4.871627	-0.388118	-0.711183
O	-4.041789	2.446273	0.335231
O	-6.315099	1.481158	0.300607
O	4.872333	1.264220	-2.545252
O	6.232583	1.667492	-0.530817
C	-1.191958	-2.558156	0.076484
C	1.535315	-2.755176	-0.083573
C	-3.305677	-0.774564	-0.115012
C	3.753268	-1.171693	-0.519922
C	-2.444110	-2.996590	-0.343454
C	1.711553	-2.126521	-1.313031
C	-1.011146	-1.218190	0.405432
C	2.488732	-2.604368	0.915333
C	-3.505958	-2.109319	-0.423495
C	2.816229	-1.324251	-1.532285
C	-2.060855	-0.321948	0.295685
C	3.606297	-1.811296	0.697531
C	-3.946985	3.625303	1.144485
C	-7.408135	0.625370	0.659931
C	4.624914	2.483412	-3.257309
C	6.562361	1.877033	0.847580
H	-2.600296	-4.032788	-0.615297
H	0.977740	-2.248418	-2.098879
H	-0.049226	-0.853731	0.740545
H	2.354132	-3.086015	1.874757
H	-4.479587	-2.453267	-0.747739
H	2.949185	-0.833083	-2.487443
H	-1.890194	0.721549	0.524947
H	4.346585	-1.679047	1.475810
H	-3.412005	3.418230	2.070392
H	-4.932103	4.030715	1.373208
H	-3.388914	4.352772	0.561442
H	-7.590145	0.659413	1.733483
H	-8.281358	1.000852	0.134015
H	-7.222867	-0.404581	0.354560
H	5.355472	3.248204	-2.994693
H	4.717814	2.248224	-4.313859
H	3.620275	2.855043	-3.058101
H	6.390950	0.976751	1.438174
H	7.619526	2.125599	0.878294
H	5.984873	2.701525	1.264237

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	1.769724
S1	C12	1.771524
S2	P4	1.914464
S3	P5	1.913748
P4	O8	1.591628
P4	O9	1.592154
P4	O6	1.617894
P5	O11	1.590559
P5	O10	1.591713
P5	O7	1.619500
O6	C14	1.378369
O7	C15	1.378875
O8	C24	1.433175
O9	C25	1.433951
O10	C26	1.433412
O11	C27	1.432703
C12	C18	1.391549
C12	C16	1.391566
C13	C19	1.389086
C13	C17	1.392061
C14	C22	1.386764
C14	C20	1.384502
C15	C23	1.383071
C15	C21	1.387874
C16	C20	1.386065
C16	H28	1.082589
C17	C21	1.382758
C17	H29	1.082080
C18	H30	1.081860
C18	C22	1.384624
C19	C23	1.387571
C19	H31	1.081941
C20	H32	1.082307
C21	H33	1.082243
C22	H34	1.081930
C23	H35	1.082236
C24	H36	1.089214
C24	H37	1.089555
C24	H38	1.086551
C25	H40	1.086321
C25	H39	1.089404
C25	H41	1.090126
C26	H43	1.086389
C26	H44	1.089538
C26	H42	1.089766
C27	H45	1.090271
C27	H46	1.086428
C27	H47	1.089441

Solvation input


CPCM Dielectric	-0.03635543Eh
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	-2950.72127094	Eh
Nuclear Repulsion	3338.51936000	Eh
Electronic Energy	-6289.24063093	Eh
One Electron Energy	-10709.12486189	Eh
Two Electron Energy	4419.88423095	Eh
Potential Energy	-5893.30664584	Eh
Kinetic Energy	2942.58537490	Eh
Virial Ratio	2.00276488
Dispersion correction	-0.023702365	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	0.42337	0.15870	0.58207
y	9.95231	-8.70738	1.24493
z	-1.66686	0.89265	-0.77421
μ [Debye]			4.00932

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2950.72127094	Eh
Final Single Point Energy	-2950.7449733
CPCM Dielectric	-0.03635543	Eh
Nuclear Repulsion	3338.51936	Eh
Dispersion correction	-0.023702365	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License