Disulfoton_CONF625_gas

Title:	Disulfoton_CONF625_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/384740
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_CONF625_gas
S	0.299464	-1.027049	-1.512128
S	-3.874425	-0.379256	-0.162679
S	0.399668	0.670587	1.458013
P	1.395466	-0.164830	0.035817
O	2.382720	-1.342229	0.467240
O	2.400936	0.780564	-0.782569
C	-1.328152	-1.291802	-0.716512
C	-2.252581	-0.107758	-0.921716
C	3.016709	-1.371345	1.752476
C	1.953399	2.035159	-1.302728
C	-3.495012	-0.010920	1.576018
C	4.099418	-0.326475	1.895400
C	3.097391	2.663066	-2.061389
C	-4.752155	-0.187663	2.409219
H	-1.174018	-1.502658	0.340424
H	-1.736168	-2.190314	-1.178290
H	-2.428712	0.056509	-1.985634
H	-1.806084	0.801204	-0.516590
H	2.261144	-1.254343	2.533015
H	3.431296	-2.375581	1.831405
H	1.093388	1.874960	-1.960071
H	1.627480	2.674280	-0.478357
H	-2.703666	-0.669487	1.935340
H	-3.124138	1.012251	1.648200
H	3.685403	0.681250	1.902160
H	4.621212	-0.474960	2.841247
H	4.829929	-0.397709	1.090741
H	3.415525	2.035067	-2.892512
H	2.783717	3.624902	-2.466417
H	3.954887	2.835602	-1.411940
H	-4.546017	0.043609	3.454155
H	-5.549492	0.473927	2.071698
H	-5.121008	-1.211959	2.360608

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	1.830910
S1	P4	2.083453
S2	C8	1.811140
S2	C11	1.817331
S3	P4	1.926701
P4	O5	1.595953
P4	O6	1.604523
O5	C9	1.433395
O6	C10	1.429987
C7	C8	1.516126
C7	H15	1.088729
C7	H16	1.089514
C8	H18	1.090733
C8	H17	1.090838
C9	H20	1.089313
C9	C12	1.511436
C9	H19	1.092616
C10	H21	1.094250
C10	H22	1.092834
C10	C13	1.509487
C11	H24	1.090705
C11	C14	1.518509
C11	H23	1.090436
C12	H25	1.089479
C12	H26	1.090387
C12	H27	1.089127
C13	H30	1.089427
C13	H28	1.089200
C13	H29	1.089756
C14	H33	1.089770
C14	H31	1.089895
C14	H32	1.089664

Total SCF energy

	Value	Units
Total Energy	-2002.86694957	Eh
Nuclear Repulsion	1517.92118394	Eh
Electronic Energy	-3520.78813351	Eh
One Electron Energy	-5778.81186474	Eh
Two Electron Energy	2258.02373123	Eh
Potential Energy	-4000.77054546	Eh
Kinetic Energy	1997.90359589	Eh
Virial Ratio	2.00248428
Dispersion correction	-0.014387091	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	0.64061	0.13628	0.77689
y	6.73079	-6.49516	0.23563
z	6.68595	-6.54869	0.13726
μ [Debye]			2.09280

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2002.86694957	Eh
Final Single Point Energy	-2002.88133666
Nuclear Repulsion	1517.92118394	Eh
Dispersion correction	-0.014387091	Eh

Report data

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