Disulfoton_CONF822_gas

Title:	Disulfoton_CONF822_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/384728
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_CONF822_gas
S	-0.310696	-1.517170	-0.576887
S	-3.614052	-0.463169	-0.155759
S	1.418465	-0.159396	2.029613
P	1.027104	-0.096293	0.145320
O	2.254037	-0.304564	-0.865529
O	0.427273	1.284544	-0.396734
C	-1.366087	-1.783406	0.881320
C	-2.373797	-0.680620	1.146282
C	3.167934	-1.394597	-0.686305
C	0.764038	2.545892	0.194620
C	-2.942033	0.924273	-1.118364
C	4.474143	-0.900018	-0.112480
C	2.186202	2.969393	-0.093554
C	-3.960658	1.315337	-2.175081
H	-0.718476	-1.932639	1.747139
H	-1.876607	-2.724450	0.674527
H	-1.873303	0.268195	1.346827
H	-2.921820	-0.935937	2.056152
H	2.731339	-2.165050	-0.044669
H	3.310165	-1.834846	-1.673692
H	0.053262	3.249728	-0.237500
H	0.585321	2.500988	1.271629
H	-2.749623	1.762085	-0.445631
H	-1.998371	0.636484	-1.577060
H	4.332169	-0.497740	0.889786
H	5.183812	-1.725572	-0.049189
H	4.914144	-0.127061	-0.742162
H	2.906077	2.319660	0.403213
H	2.394106	2.966334	-1.162704
H	2.343594	3.981835	0.279471
H	-4.908265	1.613123	-1.726726
H	-3.588596	2.154363	-2.763145
H	-4.156395	0.491894	-2.861768

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	1.819643
S1	P4	2.080909
S2	C8	1.811306
S2	C11	1.817474
S3	P4	1.925540
P4	O6	1.600103
P4	O5	1.603296
O5	C9	1.433702
O6	C10	1.433216
C7	C8	1.517175
C7	H16	1.090393
C7	H15	1.091473
C8	H17	1.091312
C8	H18	1.092419
C9	H20	1.090404
C9	C12	1.509989
C9	H19	1.093577
C10	H22	1.092659
C10	C13	1.511604
C10	H21	1.089640
C11	H24	1.087990
C11	H23	1.091568
C11	C14	1.518940
C12	H27	1.089754
C12	H26	1.090493
C12	H25	1.089276
C13	H29	1.089181
C13	H30	1.090394
C13	H28	1.089564
C14	H33	1.089913
C14	H32	1.090052
C14	H31	1.089797

Total SCF energy

	Value	Units
Total Energy	-2002.86440016	Eh
Nuclear Repulsion	1562.82554537	Eh
Electronic Energy	-3565.68994553	Eh
One Electron Energy	-5868.68918761	Eh
Two Electron Energy	2302.99924208	Eh
Potential Energy	-4000.77285808	Eh
Kinetic Energy	1997.90845792	Eh
Virial Ratio	2.00248057
Dispersion correction	-0.015903970	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	3.05037	-2.40461	0.64576
y	10.15034	-9.72147	0.42887
z	-4.37170	4.11704	-0.25467
μ [Debye]			2.07401

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2002.86440016	Eh
Final Single Point Energy	-2002.88030413
Nuclear Repulsion	1562.82554537	Eh
Dispersion correction	-0.015903970	Eh

Report data

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