Phosmet_CONF38_octanol

Title:	Phosmet_CONF38_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/381197
Program:	Orca 5.0.2 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C11H12NO4PS2
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

31
Phosmet_CONF38_octanol
S	-1.518490	-0.949893	1.611264
S	-3.512777	1.580003	0.901418
P	-2.121522	0.452801	0.206390
O	0.487819	-1.195847	-1.993130
O	1.775794	-0.981634	2.372655
O	-2.456873	-0.338115	-1.145786
O	-0.731637	1.141188	-0.181724
N	0.866176	-1.298139	0.283724
C	2.367198	-0.085749	-0.948265
C	2.766734	-0.022136	0.376538
C	1.135665	-0.899121	-1.023708
C	1.798183	-0.794194	1.184336
C	-0.314838	-1.988976	0.684754
C	3.074193	0.540802	-1.951523
C	3.894268	0.673010	0.758100
C	4.215192	1.246939	-1.577698
C	4.617334	1.311690	-0.246938
C	-3.707312	-1.009594	-1.309517
C	-0.672696	2.142018	-1.207084
H	-0.793092	-2.428450	-0.187055
H	-0.072468	-2.795249	1.376775
H	2.760809	0.489327	-2.985930
H	4.208275	0.724202	1.792292
H	4.799517	1.755035	-2.333294
H	5.508292	1.869092	0.010258
H	-3.658401	-1.528602	-2.263489
H	-4.533509	-0.298864	-1.326204
H	-3.876111	-1.740195	-0.516276
H	-0.697291	1.685690	-2.195983
H	0.267850	2.670801	-1.075683
H	-1.492895	2.855799	-1.114539

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	C13	1.840351
S1	P3	2.074818
S2	P3	1.920739
P3	O6	1.601995
P3	O7	1.598840
O4	C11	1.203133
O5	C12	1.203219
O6	C18	1.428737
O7	C19	1.434049
N8	C12	1.390575
N8	C11	1.393276
N8	C13	1.425789
C9	C11	1.477816
C9	C10	1.385200
C9	C14	1.378018
C10	C12	1.478750
C10	C15	1.378459
C13	H20	1.087159
C13	H21	1.089822
C14	H22	1.082061
C14	C16	1.392930
C15	C17	1.393140
C15	H23	1.082023
C16	C17	1.391701
C16	H24	1.081907
C17	H25	1.081967
C18	H26	1.087117
C18	H28	1.091560
C18	H27	1.089962
C19	H30	1.086970
C19	H31	1.091226
C19	H29	1.089386

Solvation input


CPCM Dielectric	-0.03117354Eh
Parameters:
Epsilon	9.8629
Refrac	1.4295
Epsilon function type	CPCM
Radii (Å):
S	2.4900
P	2.1200
O	1.6280
N	1.8900
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-1920.02677713	Eh
Nuclear Repulsion	1989.03331164	Eh
Electronic Energy	-3909.06008877	Eh
One Electron Energy	-6597.57670956	Eh
Two Electron Energy	2688.51662079	Eh
Potential Energy	-3834.74206074	Eh
Kinetic Energy	1914.71528361	Eh
Virial Ratio	2.00277404
Dispersion correction	-0.017709857	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	4.20363	-2.19001	2.01362
y	2.25621	-2.44664	-0.19043
z	-10.47415	8.42818	-2.04596
μ [Debye]			7.31265

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1920.02677713	Eh
Final Single Point Energy	-1920.04448699
CPCM Dielectric	-0.03117354	Eh
Nuclear Repulsion	1989.03331164	Eh
Dispersion correction	-0.017709857	Eh

Report data

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