Vamidothion_CONF226_water

Title:	Vamidothion_CONF226_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/389874
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_CONF226_water
S	2.551720	-0.939053	-1.495349
S	-1.864437	-0.600580	-1.660817
P	-2.050624	0.248463	0.216056
O	-2.440611	-1.001514	1.129207
O	-3.340181	1.172319	0.102374
O	4.217968	1.100545	0.525705
O	-0.891381	1.035546	0.707395
N	2.054891	1.610977	0.884796
C	2.606116	-0.668919	0.314478
C	0.894029	-0.318542	-1.884784
C	-0.177939	-1.317968	-1.494426
C	3.570614	-1.668563	0.927754
C	3.036951	0.760416	0.583164
C	2.295985	3.014157	1.123481
C	-2.542772	-0.827999	2.553391
C	-4.632725	0.669789	-0.265150
H	1.604571	-0.846374	0.711804
H	0.876158	-0.145415	-2.961208
H	0.742904	0.647918	-1.407072
H	-0.054167	-1.699272	-0.481557
H	-0.168272	-2.178678	-2.161628
H	3.647914	-1.507279	2.003570
H	3.214773	-2.684654	0.766560
H	4.570750	-1.587088	0.503419
H	1.097307	1.282391	0.881553
H	2.865256	3.177812	2.040111
H	1.335955	3.513484	1.226729
H	2.834859	3.478756	0.296519
H	-3.242761	-0.032643	2.809761
H	-2.914096	-1.767376	2.953091
H	-1.568517	-0.611880	2.989668
H	-5.352272	1.443155	-0.010877
H	-4.682988	0.481832	-1.337965
H	-4.883809	-0.240970	0.277598

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	1.830684
S1	C10	1.812356
S2	C11	1.840274
S2	P3	2.068379
P3	O5	1.590406
P3	O7	1.484843
P3	O4	1.596364
O4	C15	1.438348
O5	C16	1.434671
O6	C13	1.230362
N8	C13	1.333746
N8	C14	1.443610
N8	H25	1.012396
C9	C13	1.516842
C9	H17	1.091994
C9	C12	1.518437
C10	H18	1.090404
C10	C11	1.516690
C10	H19	1.088620
C11	H21	1.089070
C11	H20	1.089319
C12	H22	1.090581
C12	H23	1.088599
C12	H24	1.089482
C14	H26	1.091358
C14	H27	1.087035
C14	H28	1.090919
C15	H31	1.089136
C15	H30	1.086311
C15	H29	1.090092
C16	H34	1.089541
C16	H32	1.086507
C16	H33	1.090315

Solvation input


CPCM Dielectric	-0.04716018Eh
Parameters:
Epsilon	78.3550
Refrac	1.3328
Epsilon function type	CPCM
Radii (Å):
S	2.4900
P	2.1200
O	1.5200
N	1.8900
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-1809.33510669	Eh
Nuclear Repulsion	1669.87897767	Eh
Electronic Energy	-3479.21408435	Eh
One Electron Energy	-5812.23235979	Eh
Two Electron Energy	2333.01827544	Eh
Potential Energy	-3613.53479019	Eh
Kinetic Energy	1804.19968350	Eh
Virial Ratio	2.00284637
Dispersion correction	-0.016432914	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	1.23573	-5.70033	-4.46460
y	-0.24857	-1.04212	-1.29069
z	9.09973	-8.30289	0.79684
μ [Debye]			11.98519

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1809.33510669	Eh
Final Single Point Energy	-1809.3515396
CPCM Dielectric	-0.04716018	Eh
Nuclear Repulsion	1669.87897767	Eh
Dispersion correction	-0.016432914	Eh

Report data

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