Vamidothion_CONF267_water

Title:	Vamidothion_CONF267_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/389872
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_CONF267_water
S	2.597883	-0.558902	-1.979328
S	-1.674626	-1.325652	-0.989787
P	-2.005885	0.237757	0.321655
O	-2.085980	-0.479074	1.741218
O	-3.534381	0.599144	0.041543
O	3.553061	-0.872838	1.151312
O	-1.052776	1.374635	0.232210
N	1.821291	0.547005	1.365911
C	3.144012	0.610581	-0.680905
C	0.786608	-0.444066	-1.944029
C	0.158637	-1.419476	-0.968623
C	2.699269	2.040853	-0.926486
C	2.855296	0.030036	0.694570
C	1.355030	-0.022973	2.609296
C	-2.343123	0.293735	2.926904
C	-3.887040	1.446667	-1.061027
H	4.230528	0.567893	-0.789975
H	0.462532	-0.677747	-2.958966
H	0.481623	0.581923	-1.747912
H	0.507037	-1.289292	0.052984
H	0.380568	-2.447313	-1.253740
H	3.123053	2.704948	-0.172108
H	3.055705	2.374139	-1.899563
H	1.617367	2.171089	-0.913848
H	1.185749	1.166386	0.886623
H	2.172613	-0.128371	3.319728
H	0.892597	-1.002186	2.468940
H	0.620163	0.647743	3.045264
H	-1.724385	1.189501	2.967127
H	-3.394097	0.576211	2.977487
H	-2.101252	-0.342360	3.773532
H	-3.610689	0.990811	-2.012470
H	-4.965835	1.569988	-1.028478
H	-3.412497	2.423485	-0.975916

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	C10	1.815255
S1	C9	1.830806
S2	P3	2.067332
S2	C11	1.835784
P3	O4	1.592301
P3	O5	1.595419
P3	O7	1.486240
O4	C15	1.438474
O5	C16	1.434686
O6	C13	1.229093
N8	C14	1.445088
N8	C13	1.336833
N8	H25	1.008595
C9	H17	1.092811
C9	C12	1.517822
C9	C13	1.520632
C10	H18	1.090747
C10	C11	1.515648
C10	H19	1.088178
C11	H20	1.087203
C11	H21	1.089493
C12	H23	1.088579
C12	H24	1.089786
C12	H22	1.090734
C14	H26	1.088239
C14	H27	1.091972
C14	H28	1.086259
C15	H30	1.089448
C15	H31	1.086231
C15	H29	1.089427
C16	H34	1.089316
C16	H32	1.090605
C16	H33	1.086309

Solvation input


CPCM Dielectric	-0.04385503Eh
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	-1809.33247559	Eh
Nuclear Repulsion	1708.16261958	Eh
Electronic Energy	-3517.49509517	Eh
One Electron Energy	-5888.64630738	Eh
Two Electron Energy	2371.15121221	Eh
Potential Energy	-3613.52835748	Eh
Kinetic Energy	1804.19588189	Eh
Virial Ratio	2.00284703
Dispersion correction	-0.019031813	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	1.28785	-4.01991	-2.73206
y	9.90254	-8.15713	1.74542
z	5.33980	-5.24039	0.09941
μ [Debye]			8.24441

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1809.33247559	Eh
Final Single Point Energy	-1809.3515074
CPCM Dielectric	-0.04385503	Eh
Nuclear Repulsion	1708.16261958	Eh
Dispersion correction	-0.019031813	Eh

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