Vamidothion_CONF95_gas

Title:	Vamidothion_CONF95_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/389896
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_CONF95_gas
S	2.483279	-0.970675	-1.457654
S	-1.934587	-1.097304	-1.134753
P	-2.071228	-0.085047	0.684048
O	-2.755175	-1.054017	1.738905
O	-3.242863	0.962563	0.394923
O	4.036672	1.558972	0.042614
O	-0.785112	0.446483	1.173598
N	1.863841	1.759415	0.663977
C	2.757430	-0.451168	0.275991
C	0.739704	-0.535461	-1.673210
C	-0.168695	-1.595284	-1.079245
C	3.980672	-1.187833	0.795327
C	2.966063	1.059672	0.316930
C	1.841738	3.195724	0.748348
C	-3.989480	-1.717394	1.495722
C	-2.983065	2.109290	-0.410759
H	1.879717	-0.739942	0.860944
H	0.568865	-0.446711	-2.746820
H	0.548933	0.445260	-1.239290
H	0.101564	-1.833983	-0.052727
H	-0.109424	-2.520419	-1.651202
H	4.183017	-0.901634	1.827651
H	3.823401	-2.264895	0.763773
H	4.863604	-0.944629	0.207279
H	1.021931	1.264598	0.925057
H	1.671240	3.531629	1.772806
H	1.054175	3.612409	0.118010
H	2.796147	3.589826	0.411559
H	-4.820768	-1.012616	1.480474
H	-3.965976	-2.269175	0.553518
H	-4.134034	-2.421369	2.311126
H	-2.585123	1.827657	-1.387903
H	-3.932151	2.620154	-0.550573
H	-2.281409	2.782217	0.082081

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	1.830457
S1	C10	1.809953
S2	C11	1.835603
S2	P3	2.085994
P3	O7	1.475221
P3	O5	1.598064
P3	O4	1.587265
O4	C15	1.422222
O5	C16	1.425343
O6	C13	1.212746
N8	C13	1.350916
N8	C14	1.438955
N8	H25	1.010851
C9	C13	1.525726
C9	C12	1.519443
C9	H17	1.093591
C10	H18	1.090734
C10	H19	1.089263
C10	C11	1.516973
C11	H21	1.089276
C11	H20	1.088006
C12	H23	1.088941
C12	H22	1.090205
C12	H24	1.088355
C14	H26	1.091520
C14	H28	1.086112
C14	H27	1.091425
C15	H29	1.089947
C15	H30	1.092137
C15	H31	1.086904
C16	H34	1.089974
C16	H32	1.092010
C16	H33	1.086874

Total SCF energy

	Value	Units
Total Energy	-1809.31537222	Eh
Nuclear Repulsion	1674.10049748	Eh
Electronic Energy	-3483.41586970	Eh
One Electron Energy	-5820.32738710	Eh
Two Electron Energy	2336.91151741	Eh
Potential Energy	-3613.58664171	Eh
Kinetic Energy	1804.27126949	Eh
Virial Ratio	2.00279565
Dispersion correction	-0.016414581	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	2.55269	-5.44002	-2.88733
y	4.15699	-4.56818	-0.41119
z	2.40013	-2.39492	0.00521
μ [Debye]			7.41307

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1809.31537222	Eh
Final Single Point Energy	-1809.3317868
Nuclear Repulsion	1674.10049748	Eh
Dispersion correction	-0.016414581	Eh

Report data

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