Disulfoton_CONF536_water

Title:	Disulfoton_CONF536_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/384447
Program:	Orca 5.0.4 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C8H19O2PS3
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

33
Disulfoton_CONF536_water
S	0.335905	-1.899564	-0.466001
S	-3.831443	-0.371475	-0.656093
S	0.335050	0.533860	1.957290
P	1.172452	-0.186750	0.377840
O	2.678961	-0.628484	0.683693
O	1.243729	0.794657	-0.889283
C	-1.440835	-1.622924	-0.126195
C	-2.075826	-0.603405	-1.049392
C	3.564020	-1.177868	-0.318439
C	1.708148	2.157165	-0.740588
C	-3.707947	0.742757	0.776524
C	4.983103	-0.935224	0.124595
C	0.546617	3.114961	-0.797969
C	-3.381587	2.174240	0.404499
H	-1.542231	-1.352030	0.923680
H	-1.895342	-2.603650	-0.263657
H	-2.026202	-0.941687	-2.084646
H	-1.567946	0.360729	-1.001743
H	3.363312	-2.247366	-0.410011
H	3.380233	-0.710847	-1.287643
H	2.267458	2.277387	0.189428
H	2.401246	2.324694	-1.563816
H	-4.677331	0.686170	1.272775
H	-2.973893	0.342440	1.477134
H	5.664824	-1.371470	-0.605076
H	5.201854	0.130182	0.193100
H	5.186614	-1.398333	1.089877
H	0.922277	4.138069	-0.763464
H	-0.020309	2.998074	-1.721490
H	-0.125555	2.973033	0.047404
H	-4.155548	2.604483	-0.229581
H	-3.302823	2.787617	1.303886
H	-2.430761	2.249660	-0.123714

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	P4	2.084613
S1	C7	1.829973
S2	C8	1.814019
S2	C11	1.819108
S3	P4	1.927481
P4	O6	1.604319
P4	O5	1.599451
O5	C9	1.445483
O6	C10	1.447143
C7	H16	1.089631
C7	H15	1.088991
C7	C8	1.514901
C8	H17	1.090251
C8	H18	1.090764
C9	C12	1.506304
C9	H20	1.091441
C9	H19	1.092014
C10	H21	1.091884
C10	H22	1.089107
C10	C13	1.506592
C11	H23	1.090492
C11	C14	1.514614
C11	H24	1.090845
C12	H27	1.089796
C12	H25	1.089713
C12	H26	1.089787
C13	H28	1.090441
C13	H30	1.089318
C13	H29	1.089935
C14	H32	1.091482
C14	H33	1.090306
C14	H31	1.089120

Solvation input


CPCM Dielectric	-0.02152261Eh
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	-2002.87330288	Eh
Nuclear Repulsion	1543.86681633	Eh
Electronic Energy	-3546.74011921	Eh
One Electron Energy	-5830.89266057	Eh
Two Electron Energy	2284.15254136	Eh
Potential Energy	-4000.72687220	Eh
Kinetic Energy	1997.85356931	Eh
Virial Ratio	2.00251256
Dispersion correction	-0.016440862	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	2.31129	-0.95855	1.35274
y	12.60029	-12.08690	0.51338
z	-4.37041	3.07288	-1.29753
μ [Debye]			4.93990

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2002.87330288	Eh
Final Single Point Energy	-2002.88974375
CPCM Dielectric	-0.02152261	Eh
Nuclear Repulsion	1543.86681633	Eh
Dispersion correction	-0.016440862	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License