Vamidothion_CONF53_gas

Title:	Vamidothion_CONF53_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/389902
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_CONF53_gas
S	2.545698	-1.413902	-1.099406
S	-1.836490	-0.672227	-1.326061
P	-2.001251	0.147261	0.581397
O	-3.353063	-0.518731	1.110613
O	-2.419699	1.673955	0.429168
O	3.670436	1.633088	-0.269726
O	-0.798523	-0.013486	1.424032
N	1.639913	1.515267	0.710796
C	2.920175	-0.523992	0.457758
C	0.750791	-1.640700	-0.974354
C	-0.025189	-0.486557	-1.581705
C	4.333367	-0.891565	0.879276
C	2.793249	0.983316	0.258883
C	1.339655	2.918448	0.580638
C	-3.348086	-1.875445	1.549113
C	-3.544321	2.097248	-0.332807
H	2.208435	-0.881470	1.207158
H	0.482077	-1.785752	0.071190
H	0.515113	-2.567693	-1.499114
H	0.106545	-0.455633	-2.662721
H	0.301794	0.474034	-1.191169
H	4.587258	-0.397654	1.817890
H	4.424345	-1.966951	1.021611
H	5.059679	-0.572811	0.134038
H	0.946291	0.927148	1.151565
H	0.271075	3.058174	0.730621
H	1.606123	3.284428	-0.409892
H	1.874182	3.524370	1.315064
H	-3.011422	-2.547140	0.756843
H	-2.708833	-2.002175	2.422419
H	-4.372036	-2.126116	1.813285
H	-3.500565	1.710646	-1.352926
H	-4.477884	1.782090	0.133191
H	-3.511356	3.183096	-0.364872

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	1.832193
S1	C10	1.813496
S2	C11	1.838651
S2	P3	2.082571
P3	O7	1.477304
P3	O5	1.590304
P3	O4	1.597188
O4	C15	1.425826
O5	C16	1.422869
O6	C13	1.212884
N8	C14	1.440838
N8	H25	1.010580
N8	C13	1.348103
C9	C12	1.519835
C9	H17	1.093602
C9	C13	1.525660
C10	H18	1.089224
C10	H19	1.090978
C10	C11	1.517586
C11	H20	1.089452
C11	H21	1.087277
C12	H22	1.090598
C12	H23	1.088573
C12	H24	1.088353
C14	H28	1.091898
C14	H27	1.089080
C14	H26	1.088063
C15	H30	1.089664
C15	H31	1.086783
C15	H29	1.091883
C16	H33	1.089963
C16	H32	1.091796
C16	H34	1.086821

Total SCF energy

	Value	Units
Total Energy	-1809.31493528	Eh
Nuclear Repulsion	1692.14131811	Eh
Electronic Energy	-3501.45625338	Eh
One Electron Energy	-5856.46682296	Eh
Two Electron Energy	2355.01056957	Eh
Potential Energy	-3613.58751693	Eh
Kinetic Energy	1804.27258166	Eh
Virial Ratio	2.00279467
Dispersion correction	-0.017315129	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	2.43989	-5.16455	-2.72466
y	1.73518	-2.31481	-0.57963
z	3.90083	-3.62592	0.27491
μ [Debye]			7.11491

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1809.31493528	Eh
Final Single Point Energy	-1809.3322504
Nuclear Repulsion	1692.14131811	Eh
Dispersion correction	-0.017315129	Eh

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