Disulfoton_CONF54_gas

Title:	Disulfoton_CONF54_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/384751
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_CONF54_gas
S	0.488422	-0.616074	-1.550861
S	-3.296408	-1.906148	0.382199
S	-0.483165	1.941301	0.483399
P	0.939764	0.768531	-0.035351
O	1.539062	-0.050715	1.195092
O	2.270621	1.425175	-0.645974
C	-1.286271	-0.896576	-1.220632
C	-1.531252	-1.738537	0.016425
C	2.585814	-1.022169	1.049802
C	2.199304	2.392906	-1.698085
C	-3.627562	-0.306676	1.182988
C	2.095388	-2.376234	1.501476
C	3.590660	2.921658	-1.947677
C	-3.021702	-0.170401	2.566971
H	-1.669737	-1.394278	-2.111323
H	-1.764499	0.079855	-1.149437
H	-1.018652	-1.324787	0.885329
H	-1.143891	-2.747954	-0.128631
H	2.941545	-1.074026	0.017865
H	3.419181	-0.677448	1.663319
H	1.792515	1.923689	-2.598256
H	1.520373	3.196926	-1.404441
H	-3.293867	0.505196	0.534937
H	-4.715893	-0.244708	1.230159
H	1.713083	-2.341972	2.521209
H	1.306543	-2.744689	0.846472
H	2.916644	-3.092993	1.473283
H	3.561202	3.659154	-2.749447
H	3.994783	3.406291	-1.060042
H	4.272816	2.127480	-2.248296
H	-3.353791	-0.972560	3.224455
H	-1.932856	-0.178404	2.533508
H	-3.313633	0.782205	3.011694

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	2.101811
S1	C7	1.826819
S2	C11	1.819131
S2	C8	1.810431
S3	P4	1.915520
P4	O6	1.604750
P4	O5	1.595090
O5	C9	1.435452
O6	C10	1.431268
C7	C8	1.516319
C7	H15	1.089993
C7	H16	1.089582
C8	H17	1.090386
C8	H18	1.090877
C9	H19	1.092761
C9	C12	1.509311
C9	H20	1.090750
C10	C13	1.509220
C10	H22	1.092530
C10	H21	1.093595
C11	H24	1.091114
C11	H23	1.091081
C11	C14	1.516920
C12	H27	1.090413
C12	H25	1.089581
C12	H26	1.089525
C13	H29	1.089073
C13	H28	1.089772
C13	H30	1.089232
C14	H32	1.089389
C14	H33	1.091082
C14	H31	1.089049

Total SCF energy

	Value	Units
Total Energy	-2002.86707977	Eh
Nuclear Repulsion	1552.03378037	Eh
Electronic Energy	-3554.90086014	Eh
One Electron Energy	-5846.90657253	Eh
Two Electron Energy	2292.00571239	Eh
Potential Energy	-4000.75941060	Eh
Kinetic Energy	1997.89233083	Eh
Virial Ratio	2.00249000
Dispersion correction	-0.016329010	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	4.10460	-2.97100	1.13360
y	-2.41221	2.21597	-0.19624
z	3.80185	-4.27963	-0.47778
μ [Debye]			3.16638

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2002.86707977	Eh
Final Single Point Energy	-2002.88340878
Nuclear Repulsion	1552.03378037	Eh
Dispersion correction	-0.016329010	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License