Temephos_CONF615_water

Title:	Temephos_CONF615_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/391999
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_CONF615_water
S	-0.014663	-3.625208	-0.558829
S	-4.945546	1.388621	-1.879181
S	6.891050	1.563188	0.752295
P	-5.070122	1.264350	0.028338
P	5.126204	1.002435	0.272145
O	-4.624193	-0.137213	0.696642
O	4.872701	-0.535396	0.693705
O	-6.512932	1.438941	0.674855
O	-4.195345	2.273314	0.895256
O	3.885526	1.715201	0.971222
O	4.725674	1.117745	-1.268346
C	-1.346845	-2.523140	-0.182427
C	1.409372	-2.645678	-0.180448
C	-3.520221	-0.886391	0.360698
C	3.702185	-1.210173	0.382185
C	-2.524176	-3.065158	0.322578
C	1.547352	-2.004378	1.048304
C	-1.272373	-1.154928	-0.419510
C	2.432569	-2.570726	-1.117193
C	-3.616460	-2.251625	0.576692
C	2.686183	-1.268603	1.324688
C	-2.346471	-0.330211	-0.128978
C	3.590430	-1.860015	-0.833635
C	-7.682814	0.894742	0.049907
C	-4.160089	3.670518	0.571610
C	3.669779	3.124777	0.817734
C	5.674052	0.864363	-2.312273
H	-2.598268	-4.125715	0.525903
H	0.762548	-2.065763	1.790940
H	-0.370632	-0.711600	-0.820294
H	2.332003	-3.060903	-2.076659
H	-4.532205	-2.676747	0.966432
H	2.792770	-0.768354	2.278160
H	-2.242706	0.733731	-0.291816
H	4.393539	-1.819551	-1.558125
H	-7.801825	1.281741	-0.961604
H	-8.529141	1.206303	0.655839
H	-7.641897	-0.193904	0.022115
H	-5.136208	4.131063	0.722428
H	-3.439964	4.126774	1.244901
H	-3.838642	3.825836	-0.458203
H	4.581846	3.687723	1.018796
H	3.312812	3.354594	-0.185520
H	2.910998	3.406284	1.542348
H	6.519307	1.548343	-2.242328
H	6.034899	-0.163617	-2.280154
H	5.151330	1.030305	-3.250545

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	1.769330
S1	C12	1.769447
S2	P4	1.915618
S3	P5	1.913026
P4	O9	1.592102
P4	O8	1.590650
P4	O6	1.615507
P5	O10	1.592490
P5	O11	1.595880
P5	O7	1.614590
O6	C14	1.375820
O7	C15	1.386534
O8	C24	1.433644
O9	C25	1.434632
O10	C26	1.434228
O11	C27	1.432971
C12	C16	1.391015
C12	C18	1.390596
C13	C19	1.389259
C13	C17	1.392888
C14	C20	1.385561
C14	C22	1.388095
C15	C21	1.387078
C15	C23	1.383113
C16	C20	1.385458
C16	H28	1.082410
C17	C21	1.383723
C17	H29	1.082217
C18	H30	1.081806
C18	C22	1.385010
C19	C23	1.387861
C19	H31	1.082110
C20	H32	1.082227
C21	H33	1.081998
C22	H34	1.081321
C23	H35	1.082362
C24	H36	1.089535
C24	H37	1.086505
C24	H38	1.089769
C25	H39	1.089796
C25	H40	1.086310
C25	H41	1.089939
C26	H44	1.086306
C26	H42	1.090505
C26	H43	1.089385
C27	H46	1.089947
C27	H47	1.086798
C27	H45	1.089577

Solvation input


CPCM Dielectric	-0.03826574Eh
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	-2950.72081024	Eh
Nuclear Repulsion	3311.48934563	Eh
Electronic Energy	-6262.21015587	Eh
One Electron Energy	-10653.95101399	Eh
Two Electron Energy	4391.74085812	Eh
Potential Energy	-5893.27714067	Eh
Kinetic Energy	2942.55633043	Eh
Virial Ratio	2.00277462
Dispersion correction	-0.023436770	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-7.22129	5.46303	-1.75826
y	10.16028	-8.95954	1.20074
z	-3.25192	2.75598	-0.49594
μ [Debye]			5.55673

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2950.72081024	Eh
Final Single Point Energy	-2950.74424701
CPCM Dielectric	-0.03826574	Eh
Nuclear Repulsion	3311.48934563	Eh
Dispersion correction	-0.023436770	Eh

Report data

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