Disulfoton_CONF207_gas

Title:	Disulfoton_CONF207_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/384796
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_CONF207_gas
S	0.308342	-1.743473	-1.060724
S	-3.850196	-0.343580	-0.377986
S	0.547322	0.500332	1.488721
P	1.201805	-0.054446	-0.237288
O	2.749204	-0.465396	-0.327916
O	1.099175	1.033826	-1.403626
C	-1.387491	-1.589119	-0.398681
C	-2.191613	-0.502097	-1.086151
C	3.317787	-1.346586	0.652166
C	1.222745	2.438074	-1.139002
C	-3.474957	0.670421	1.083344
C	4.117585	-0.571737	1.673169
C	2.622309	2.843777	-0.736098
C	-4.745125	0.880326	1.887500
H	-1.314269	-1.423666	0.675779
H	-1.844164	-2.566164	-0.556718
H	-2.311216	-0.728808	-2.145899
H	-1.687027	0.462813	-1.020885
H	2.536723	-1.935461	1.141214
H	3.950341	-2.040701	0.098497
H	0.932003	2.918477	-2.072377
H	0.502227	2.725827	-0.369458
H	-2.711684	0.183264	1.691200
H	-3.065528	1.627038	0.754263
H	4.901311	0.017223	1.197501
H	3.476410	0.095262	2.247550
H	4.593392	-1.264652	2.367999
H	2.890760	2.443311	0.240965
H	3.360045	2.509074	-1.464111
H	2.677476	3.930904	-0.672976
H	-5.149888	-0.065948	2.245010
H	-4.540260	1.506170	2.756010
H	-5.515096	1.374077	1.294752

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	1.827013
S1	P4	2.080657
S2	C8	1.810393
S2	C11	1.817825
S3	P4	1.927494
P4	O5	1.603601
P4	O6	1.598503
O5	C9	1.435390
O6	C10	1.434297
C7	H15	1.089587
C7	H16	1.090020
C7	C8	1.516853
C8	H17	1.090307
C8	H18	1.090834
C9	H19	1.093619
C9	H20	1.090170
C9	C12	1.510799
C10	C13	1.511855
C10	H21	1.089269
C10	H22	1.092770
C11	H23	1.090595
C11	C14	1.517911
C11	H24	1.091349
C12	H26	1.088993
C12	H27	1.090556
C12	H25	1.089661
C13	H30	1.090354
C13	H28	1.089537
C13	H29	1.089166
C14	H32	1.089936
C14	H33	1.089952
C14	H31	1.089532

Total SCF energy

	Value	Units
Total Energy	-2002.86671426	Eh
Nuclear Repulsion	1537.85379497	Eh
Electronic Energy	-3540.72050923	Eh
One Electron Energy	-5818.64654805	Eh
Two Electron Energy	2277.92603882	Eh
Potential Energy	-4000.76894451	Eh
Kinetic Energy	1997.90223025	Eh
Virial Ratio	2.00248485
Dispersion correction	-0.015382074	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	0.75475	0.00741	0.76216
y	9.24920	-8.93627	0.31293
z	8.17907	-8.07328	0.10579
μ [Debye]			2.11138

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2002.86671426	Eh
Final Single Point Energy	-2002.88209633
Nuclear Repulsion	1537.85379497	Eh
Dispersion correction	-0.015382074	Eh

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