Vamidothion_CONF7_gas

Title:	Vamidothion_CONF7_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/389898
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_CONF7_gas
S	2.424123	-0.826126	-1.609157
S	-1.952709	-1.317084	-0.998630
P	-1.940612	-0.003637	0.620332
O	-3.391390	-0.212768	1.253994
O	-2.045432	1.482923	0.066691
O	3.738736	1.728301	0.088395
O	-0.774457	-0.183446	1.509363
N	1.651109	1.501171	0.924616
C	2.799696	-0.478646	0.149066
C	0.645009	-0.496093	-1.670014
C	-0.151747	-1.653524	-1.097640
C	4.165529	-1.075156	0.446586
C	2.793797	1.028639	0.385715
C	1.454957	2.900701	1.201556
C	-3.676613	-1.381877	2.018207
C	-3.037386	1.908068	-0.858876
H	2.043885	-0.971916	0.766543
H	0.392153	-0.342570	-2.719668
H	0.434753	0.442367	-1.156145
H	0.188711	-1.931940	-0.103105
H	-0.064419	-2.532943	-1.734825
H	4.161624	-2.151108	0.278522
H	4.933340	-0.623978	-0.179059
H	4.438191	-0.893175	1.486209
H	0.931869	0.859007	1.227290
H	1.914285	3.205798	2.144441
H	0.386811	3.099729	1.257399
H	1.884062	3.509557	0.408838
H	-3.030211	-1.445965	2.893226
H	-4.711325	-1.302713	2.341343
H	-3.559210	-2.285350	1.416915
H	-3.066437	1.258779	-1.736128
H	-4.023367	1.934988	-0.394992
H	-2.763598	2.911764	-1.173559

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	C9	1.831160
S1	C10	1.810489
S2	C11	1.834791
S2	P3	2.084785
P3	O4	1.596878
P3	O5	1.589769
P3	O7	1.477371
O4	C15	1.425549
O5	C16	1.421758
O6	C13	1.212780
N8	C14	1.440089
N8	H25	1.010590
N8	C13	1.348865
C9	C12	1.519816
C9	H17	1.093546
C9	C13	1.525761
C10	H18	1.090541
C10	H19	1.090402
C10	C11	1.517260
C11	H21	1.089499
C11	H20	1.087441
C12	H22	1.089006
C12	H24	1.090081
C12	H23	1.088360
C14	H26	1.092290
C14	H28	1.087768
C14	H27	1.087964
C15	H31	1.091604
C15	H29	1.089771
C15	H30	1.086882
C16	H34	1.086918
C16	H33	1.089987
C16	H32	1.091784

Total SCF energy

	Value	Units
Total Energy	-1809.31645073	Eh
Nuclear Repulsion	1694.78578176	Eh
Electronic Energy	-3504.10223248	Eh
One Electron Energy	-5861.73728797	Eh
Two Electron Energy	2357.63505548	Eh
Potential Energy	-3613.58671760	Eh
Kinetic Energy	1804.27026687	Eh
Virial Ratio	2.00279680
Dispersion correction	-0.017196268	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	2.20686	-5.02020	-2.81334
y	2.18291	-2.88661	-0.70369
z	3.88030	-3.69615	0.18415
μ [Debye]			7.38608

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1809.31645073	Eh
Final Single Point Energy	-1809.333647
Nuclear Repulsion	1694.78578176	Eh
Dispersion correction	-0.017196268	Eh

Report data

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