Vamidothion_CONF175_gas

Title:	Vamidothion_CONF175_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/389911
Program:	Orca 5.0.2 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C8H18NO4PS2
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

34
Vamidothion_CONF175_gas
S	1.160096	-0.016050	-1.612240
S	-1.779932	-1.824660	-0.718101
P	-1.786798	-0.144479	0.510098
O	-3.235608	-0.260840	1.180977
O	-2.037224	1.093042	-0.448978
O	3.462288	2.138108	-0.166571
O	-0.655631	-0.063983	1.465308
N	1.730141	1.619631	1.182998
C	2.511339	-0.060246	-0.374676
C	0.811387	-1.782920	-1.769691
C	-0.040839	-2.364018	-0.656860
C	3.825212	-0.508929	-0.983509
C	2.623100	1.349554	0.214763
C	1.675849	2.917819	1.803659
C	-3.462323	-1.243241	2.183869
C	-1.416445	2.358746	-0.239690
H	2.202037	-0.744498	0.420808
H	1.754535	-2.331001	-1.832381
H	0.314197	-1.909566	-2.732086
H	0.365370	-2.150965	0.331132
H	-0.088533	-3.450162	-0.758293
H	4.602466	-0.561674	-0.220006
H	3.737332	-1.499172	-1.430386
H	4.154181	0.186566	-1.751322
H	0.978414	0.964371	1.365393
H	2.636471	3.186140	2.242158
H	0.931447	2.890514	2.595900
H	1.404220	3.706549	1.097967
H	-3.240955	-2.247370	1.815308
H	-2.860170	-1.049137	3.071848
H	-4.515930	-1.189977	2.445956
H	-1.537488	2.710489	0.785498
H	-0.357371	2.312568	-0.485827
H	-1.910839	3.055491	-0.911301

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	C10	1.807821
S1	C9	1.832860
S2	C11	1.821840
S2	P3	2.081232
P3	O4	1.600834
P3	O7	1.482715
P3	O5	1.585559
O4	C15	1.422077
O5	C16	1.425193
O6	C13	1.213041
N8	H25	1.013769
N8	C14	1.439951
N8	C13	1.344543
C9	C12	1.516000
C9	H17	1.093921
C9	C13	1.532144
C10	H18	1.092635
C10	C11	1.517352
C10	H19	1.090615
C11	H20	1.089278
C11	H21	1.091912
C12	H22	1.090799
C12	H23	1.089956
C12	H24	1.086955
C14	H26	1.089528
C14	H27	1.087440
C14	H28	1.092647
C15	H30	1.090308
C15	H29	1.092299
C15	H31	1.087021
C16	H33	1.088280
C16	H34	1.086711
C16	H32	1.090589

Total SCF energy

	Value	Units
Total Energy	-1809.31229992	Eh
Nuclear Repulsion	1732.53383371	Eh
Electronic Energy	-3541.84613363	Eh
One Electron Energy	-5937.47366613	Eh
Two Electron Energy	2395.62753250	Eh
Potential Energy	-3613.59983305	Eh
Kinetic Energy	1804.28753312	Eh
Virial Ratio	2.00278490
Dispersion correction	-0.018035496	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	9.81650	-10.96299	-1.14649
y	1.12861	-2.39676	-1.26815
z	5.41453	-4.74178	0.67275
μ [Debye]			4.66974

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1809.31229992	Eh
Final Single Point Energy	-1809.33033542
Nuclear Repulsion	1732.53383371	Eh
Dispersion correction	-0.018035496	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License