Disulfoton_CONF1319_water

Title:	Disulfoton_CONF1319_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/384526
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_CONF1319_water
S	-0.375890	0.656427	1.608153
S	-3.251374	-0.990504	-1.368509
S	2.875555	1.180693	1.631489
P	1.370378	0.782302	0.498342
O	1.492260	-0.573753	-0.356833
O	1.008988	1.827114	-0.651625
C	-1.711367	0.507954	0.356685
C	-1.790810	-0.854323	-0.302265
C	1.790394	-1.819581	0.299406
C	2.018980	2.508113	-1.430516
C	-4.567166	-1.246265	-0.140458
C	1.906497	-2.892944	-0.749940
C	2.704807	1.603786	-2.424708
C	-4.549683	-2.619843	0.499562
H	-1.610919	1.307225	-0.374857
H	-2.610022	0.713274	0.940190
H	-1.794136	-1.653363	0.440064
H	-0.935469	-1.021655	-0.954754
H	2.723254	-1.718164	0.858370
H	0.994133	-2.054222	1.010153
H	1.477134	3.302841	-1.939462
H	2.740338	2.971542	-0.754731
H	-4.519213	-0.458011	0.612514
H	-5.497465	-1.092001	-0.689303
H	2.709595	-2.677407	-1.454610
H	2.134454	-3.840692	-0.262511
H	0.976445	-3.017598	-1.304743
H	3.336527	2.214416	-3.070458
H	3.346352	0.867230	-1.941784
H	1.985837	1.084422	-3.057944
H	-3.625101	-2.801522	1.048043
H	-5.372365	-2.712642	1.210816
H	-4.659018	-3.405098	-0.247603

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	C7	1.836223
S1	P4	2.072915
S2	C8	1.813469
S2	C11	1.817920
S3	P4	1.925693
P4	O5	1.607814
P4	O6	1.595199
O5	C9	1.439313
O6	C10	1.445861
C7	H16	1.090970
C7	C8	1.515363
C7	H15	1.088153
C8	H18	1.088738
C8	H17	1.090655
C9	H20	1.092817
C9	H19	1.092224
C9	C12	1.505561
C10	H22	1.091700
C10	C13	1.508835
C10	H21	1.088217
C11	H24	1.091093
C11	C14	1.515469
C11	H23	1.091151
C12	H26	1.089852
C12	H25	1.089946
C12	H27	1.090111
C13	H30	1.089791
C13	H28	1.090382
C13	H29	1.089638
C14	H31	1.090271
C14	H32	1.091467
C14	H33	1.089420

Solvation input


CPCM Dielectric	-0.02208713Eh
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	-2002.87480518	Eh
Nuclear Repulsion	1519.11397030	Eh
Electronic Energy	-3521.98877549	Eh
One Electron Energy	-5781.15343500	Eh
Two Electron Energy	2259.16465952	Eh
Potential Energy	-4000.72453828	Eh
Kinetic Energy	1997.84973310	Eh
Virial Ratio	2.00251524
Dispersion correction	-0.015297361	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-8.83822	7.66358	-1.17464
y	-13.80140	12.85849	-0.94291
z	-9.98836	9.16837	-0.82000
μ [Debye]			4.35920

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2002.87480518	Eh
Final Single Point Energy	-2002.89010254
CPCM Dielectric	-0.02208713	Eh
Nuclear Repulsion	1519.1139703	Eh
Dispersion correction	-0.015297361	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License