Disulfoton_CONF522_gas

Title:	Disulfoton_CONF522_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/384754
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_CONF522_gas
S	-0.202224	-1.599581	-0.424703
S	-3.595525	-0.727018	-0.511902
S	1.127174	0.215558	2.151687
P	0.963280	-0.010894	0.246424
O	2.317960	-0.269211	-0.572855
O	0.372478	1.245659	-0.551213
C	-1.413001	-1.736967	0.927985
C	-2.491397	-0.670547	0.923880
C	3.276114	-1.236606	-0.129655
C	0.603865	2.593153	-0.116485
C	-2.882312	0.516030	-1.628859
C	4.630651	-0.851306	-0.673159
C	2.041148	3.033038	-0.283496
C	-3.070468	1.944512	-1.155570
H	-0.866761	-1.729842	1.873095
H	-1.852413	-2.726338	0.798211
H	-2.057786	0.324327	1.034399
H	-3.121833	-0.824638	1.802532
H	3.295006	-1.268612	0.963078
H	2.972739	-2.223279	-0.488458
H	-0.062057	3.196710	-0.732163
H	0.289483	2.696064	0.925006
H	-1.833273	0.287531	-1.805168
H	-3.406353	0.356150	-2.572878
H	4.627071	-0.804797	-1.761530
H	4.949123	0.116304	-0.286987
H	5.369629	-1.593417	-0.371129
H	2.705600	2.498251	0.394334
H	2.388939	2.882110	-1.304475
H	2.120606	4.095583	-0.051722
H	-2.578892	2.121964	-0.198642
H	-2.638321	2.641755	-1.876000
H	-4.125548	2.186674	-1.036697

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	1.820610
S1	P4	2.081523
S2	C8	1.812114
S2	C11	1.816985
S3	P4	1.925661
P4	O5	1.604090
P4	O6	1.601311
O5	C9	1.431900
O6	C10	1.434667
C7	C8	1.516643
C7	H15	1.091633
C7	H16	1.090312
C8	H17	1.090875
C8	H18	1.092347
C9	H19	1.093365
C9	H20	1.092840
C9	C12	1.509511
C10	H22	1.092763
C10	C13	1.512341
C10	H21	1.089400
C11	C14	1.516564
C11	H24	1.091491
C11	H23	1.088016
C12	H26	1.089414
C12	H27	1.089972
C12	H25	1.089370
C13	H29	1.089099
C13	H30	1.090429
C13	H28	1.089471
C14	H31	1.090343
C14	H33	1.089021
C14	H32	1.091750

Total SCF energy

	Value	Units
Total Energy	-2002.86518011	Eh
Nuclear Repulsion	1571.94037516	Eh
Electronic Energy	-3574.80555526	Eh
One Electron Energy	-5886.84852533	Eh
Two Electron Energy	2312.04297007	Eh
Potential Energy	-4000.76915527	Eh
Kinetic Energy	1997.90397516	Eh
Virial Ratio	2.00248320
Dispersion correction	-0.016669194	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	4.93711	-4.23824	0.69887
y	11.37271	-10.95600	0.41671
z	-4.56766	4.27820	-0.28946
μ [Debye]			2.19516

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2002.86518011	Eh
Final Single Point Energy	-2002.8818493
Nuclear Repulsion	1571.94037516	Eh
Dispersion correction	-0.016669194	Eh

Report data

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