Phosmet_CONF13_octanol

Title:	Phosmet_CONF13_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/381212
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_CONF13_octanol
S	-2.282811	-0.066629	1.348298
S	-3.532376	-0.384410	-1.599314
P	-1.855997	-0.183991	-0.684364
O	0.949159	-2.084321	1.552209
O	0.714569	2.447380	1.165189
O	-0.748957	-1.313057	-0.911505
O	-0.922763	1.049752	-1.080858
N	0.501725	0.174876	1.490166
C	2.342569	-0.524955	0.324242
C	2.271988	0.854263	0.208945
C	1.217883	-0.976481	1.168708
C	1.098108	1.323429	0.973048
C	-0.683759	0.179720	2.270576
C	3.347040	-1.250813	-0.278663
C	3.203975	1.569732	-0.511101
C	4.292148	-0.538953	-1.013561
C	4.223089	0.846500	-1.126470
C	-1.115540	-2.693941	-0.833425
C	-1.476962	2.367639	-1.153599
H	-0.643436	-0.617096	3.009622
H	-0.775140	1.131058	2.788510
H	3.402172	-2.327735	-0.188783
H	3.150613	2.647041	-0.597308
H	5.096742	-1.070787	-1.503741
H	4.975585	1.369298	-1.701680
H	-1.479316	-2.955335	0.160705
H	-0.218556	-3.267264	-1.050079
H	-1.880958	-2.934638	-1.571206
H	-0.672694	3.027903	-1.465189
H	-1.857553	2.695567	-0.185985
H	-2.279958	2.410905	-1.889530

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	1.862324
S1	P3	2.080303
S2	P3	1.920299
P3	O6	1.597473
P3	O7	1.596952
O4	C11	1.202745
O5	C12	1.203032
O6	C18	1.430846
O7	C19	1.431522
N8	C12	1.393649
N8	C11	1.393499
N8	C13	1.419308
C9	C11	1.477131
C9	C14	1.378160
C9	C10	1.385827
C10	C15	1.378028
C10	C12	1.477147
C13	H21	1.087037
C13	H20	1.087534
C14	H22	1.082072
C14	C16	1.392856
C15	C17	1.392960
C15	H23	1.082069
C16	H24	1.081894
C16	C17	1.391761
C17	H25	1.081866
C18	H27	1.086379
C18	H26	1.090392
C18	H28	1.090009
C19	H29	1.086225
C19	H31	1.090078
C19	H30	1.090258

Solvation input


CPCM Dielectric	-0.02687745Eh
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	-1920.02420586	Eh
Nuclear Repulsion	2024.07958257	Eh
Electronic Energy	-3944.10378842	Eh
One Electron Energy	-6667.54944799	Eh
Two Electron Energy	2723.44565956	Eh
Potential Energy	-3834.73862419	Eh
Kinetic Energy	1914.71441833	Eh
Virial Ratio	2.00277315
Dispersion correction	-0.018861475	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	8.39850	-5.70023	2.69827
y	0.35129	-0.14512	0.20617
z	-3.27623	3.31750	0.04128
μ [Debye]			6.87925

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1920.02420586	Eh
Final Single Point Energy	-1920.04306733
CPCM Dielectric	-0.02687745	Eh
Nuclear Repulsion	2024.07958257	Eh
Dispersion correction	-0.018861475	Eh

Report data

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