Disulfoton_CONF323_gas

Title:	Disulfoton_CONF323_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/384779
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_CONF323_gas
S	0.373449	-1.097823	-1.476513
S	-3.553647	-1.665212	0.505869
S	-0.313333	1.817564	0.221392
P	1.007249	0.578087	-0.407731
O	1.874537	0.021086	0.823045
O	2.062549	1.108453	-1.495006
C	-0.930891	-1.683084	-0.323256
C	-2.297061	-1.132748	-0.686578
C	2.945326	-0.916304	0.649577
C	2.423150	2.494496	-1.576074
C	-3.282956	-0.452624	1.834394
C	2.631486	-2.200267	1.380190
C	3.287272	2.940121	-0.417741
C	-3.883507	0.909648	1.545620
H	-0.650375	-1.421323	0.697214
H	-0.920614	-2.770616	-0.388279
H	-2.609388	-1.505337	-1.662650
H	-2.273692	-0.044818	-0.747683
H	3.130993	-1.118238	-0.408018
H	3.842211	-0.444564	1.054130
H	2.957022	2.587336	-2.520987
H	1.516585	3.100685	-1.636506
H	-3.736133	-0.896361	2.722175
H	-2.213653	-0.367187	2.037004
H	1.768916	-2.701166	0.940873
H	3.480965	-2.880389	1.312581
H	2.428217	-2.018824	2.434929
H	2.739135	2.916942	0.523834
H	4.177425	2.318532	-0.321271
H	3.613936	3.967076	-0.583386
H	-4.957923	0.839518	1.382279
H	-3.706579	1.586358	2.383257
H	-3.433651	1.365078	0.664041

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	2.086306
S1	C7	1.836800
S2	C11	1.818962
S2	C8	1.812307
S3	P4	1.917299
P4	O6	1.605339
P4	O5	1.605381
O5	C9	1.433660
O6	C10	1.434476
C7	H15	1.090214
C7	H16	1.089523
C7	C8	1.517001
C8	H17	1.090453
C8	H18	1.089895
C9	H20	1.091148
C9	H19	1.092592
C9	C12	1.510249
C10	H21	1.089265
C10	H22	1.092235
C10	C13	1.512291
C11	H24	1.091677
C11	C14	1.516521
C11	H23	1.091067
C12	H26	1.090299
C12	H27	1.089364
C12	H25	1.089920
C13	H30	1.090314
C13	H29	1.089978
C13	H28	1.089750
C14	H31	1.089022
C14	H32	1.091273
C14	H33	1.089481

Total SCF energy

	Value	Units
Total Energy	-2002.86450712	Eh
Nuclear Repulsion	1547.10628402	Eh
Electronic Energy	-3549.97079114	Eh
One Electron Energy	-5837.14391745	Eh
Two Electron Energy	2287.17312631	Eh
Potential Energy	-4000.75305801	Eh
Kinetic Energy	1997.88855089	Eh
Virial Ratio	2.00249061
Dispersion correction	-0.016344150	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	4.21081	-2.75512	1.45569
y	1.41085	-1.52884	-0.11799
z	8.42127	-8.37658	0.04469
μ [Debye]			3.71393

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2002.86450712	Eh
Final Single Point Energy	-2002.88085127
Nuclear Repulsion	1547.10628402	Eh
Dispersion correction	-0.016344150	Eh

Report data

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