Vamidothion_CONF308_gas

Title:	Vamidothion_CONF308_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/389905
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_CONF308_gas
S	2.505982	-0.835572	-1.576920
S	-1.914387	-1.149105	-1.335967
P	-2.116265	-0.238123	0.512387
O	-3.099688	-1.213670	1.292451
O	-3.069788	1.018702	0.244933
O	3.839948	1.648316	0.180301
O	-0.837813	0.072760	1.194517
N	1.681890	1.569318	0.873192
C	2.755921	-0.487503	0.202511
C	0.748285	-0.444986	-1.765702
C	-0.131728	-1.582729	-1.284907
C	4.050513	-1.163730	0.623295
C	2.829300	1.021425	0.416593
C	1.528459	2.978580	1.116558
C	-3.388799	-0.982970	2.671751
C	-2.543044	2.174156	-0.395094
H	1.918663	-0.920076	0.757099
H	0.582049	-0.259343	-2.827511
H	0.522952	0.484182	-1.242978
H	0.125623	-1.902122	-0.277508
H	-0.030755	-2.451421	-1.934549
H	3.995537	-2.238494	0.456531
H	4.897496	-0.765015	0.068029
H	4.239725	-0.991473	1.683068
H	0.883242	0.976803	1.059130
H	1.204602	3.163921	2.141786
H	0.794130	3.425132	0.441704
H	2.480540	3.477166	0.958642
H	-2.476973	-0.837139	3.251535
H	-4.039410	-0.116911	2.796478
H	-3.902776	-1.868658	3.035844
H	-2.107650	1.925607	-1.365967
H	-3.373565	2.858621	-0.548032
H	-1.786454	2.660416	0.222313

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	1.830299
S1	C10	1.810441
S2	P3	2.070521
S2	C11	1.835350
P3	O5	1.600108
P3	O7	1.482022
P3	O4	1.589752
O4	C15	1.428032
O5	C16	1.422029
O6	C13	1.212533
N8	H25	1.011675
N8	C14	1.438328
N8	C13	1.351007
C9	C12	1.519971
C9	H17	1.093475
C9	C13	1.525804
C10	H18	1.090659
C10	C11	1.516590
C10	H19	1.089664
C11	H21	1.089429
C11	H20	1.087701
C12	H22	1.089013
C12	H24	1.090226
C12	H23	1.088427
C14	H28	1.086271
C14	H26	1.091021
C14	H27	1.092738
C15	H29	1.090341
C15	H31	1.086821
C15	H30	1.090371
C16	H34	1.090903
C16	H32	1.092675
C16	H33	1.087036

Total SCF energy

	Value	Units
Total Energy	-1809.31488898	Eh
Nuclear Repulsion	1682.54680733	Eh
Electronic Energy	-3491.86169631	Eh
One Electron Energy	-5837.17480929	Eh
Two Electron Energy	2345.31311298	Eh
Potential Energy	-3613.59616068	Eh
Kinetic Energy	1804.28127170	Eh
Virial Ratio	2.00278982
Dispersion correction	-0.017080460	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	5.49191	-7.76250	-2.27059
y	6.50041	-6.62786	-0.12744
z	7.30750	-6.66121	0.64629
μ [Debye]			6.00936

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1809.31488898	Eh
Final Single Point Energy	-1809.33196944
Nuclear Repulsion	1682.54680733	Eh
Dispersion correction	-0.017080460	Eh

Report data

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