Phosmet_CONF35_octanol

Title:	Phosmet_CONF35_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/381199
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_CONF35_octanol
S	-1.773506	-0.524747	1.766161
S	-3.640087	1.473267	-0.093865
P	-2.029204	0.429402	-0.061509
O	0.747299	-2.235273	-1.175747
O	1.348407	0.262218	2.589727
O	-1.873606	-0.687631	-1.199245
O	-0.643384	1.209675	-0.224726
N	0.762557	-1.135765	0.857731
C	2.313976	-0.458999	-0.684841
C	2.504167	0.299350	0.458395
C	1.197219	-1.395714	-0.441042
C	1.511619	-0.131810	1.465254
C	-0.400334	-1.713768	1.445177
C	3.084166	-0.277256	-1.813110
C	3.476585	1.273698	0.526066
C	4.065727	0.709576	-1.758906
C	4.258854	1.470400	-0.609820
C	-2.921651	-1.625300	-1.449037
C	-0.390459	2.036787	-1.368219
H	-0.756129	-2.521416	0.810525
H	-0.179384	-2.128617	2.428872
H	2.934230	-0.869917	-2.705975
H	3.626897	1.866154	1.418928
H	4.689445	0.889664	-2.624357
H	5.030157	2.229132	-0.600543
H	-3.819795	-1.121864	-1.807461
H	-3.167375	-2.199148	-0.553767
H	-2.558232	-2.304082	-2.216110
H	-1.193281	2.760340	-1.515456
H	-0.271005	1.436943	-2.269927
H	0.534722	2.570811	-1.167118

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	P3	2.077537
S1	C13	1.844560
S2	P3	1.919803
P3	O6	1.602004
P3	O7	1.598738
O4	C11	1.202946
O5	C12	1.202637
O6	C18	1.428292
O7	C19	1.433758
N8	C11	1.394029
N8	C12	1.392158
N8	C13	1.425305
C9	C11	1.477843
C9	C14	1.378120
C9	C10	1.385011
C10	C15	1.378234
C10	C12	1.478112
C13	H21	1.090218
C13	H20	1.087046
C14	H22	1.082098
C14	C16	1.392924
C15	H23	1.082035
C15	C17	1.393152
C16	C17	1.391600
C16	H24	1.081879
C17	H25	1.081974
C18	H27	1.091417
C18	H28	1.086839
C18	H26	1.090219
C19	H31	1.087006
C19	H30	1.089568
C19	H29	1.090748

Solvation input


CPCM Dielectric	-0.03101034Eh
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	-1920.02436308	Eh
Nuclear Repulsion	2013.15774324	Eh
Electronic Energy	-3933.18210632	Eh
One Electron Energy	-6645.64540092	Eh
Two Electron Energy	2712.46329460	Eh
Potential Energy	-3834.73708511	Eh
Kinetic Energy	1914.71272203	Eh
Virial Ratio	2.00277412
Dispersion correction	-0.018664943	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	6.63361	-4.23363	2.39998
y	-0.11176	-0.41902	-0.53079
z	-10.18444	8.50220	-1.68223
μ [Debye]			7.57077

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1920.02436308	Eh
Final Single Point Energy	-1920.04302802
CPCM Dielectric	-0.03101034	Eh
Nuclear Repulsion	2013.15774324	Eh
Dispersion correction	-0.018664943	Eh

Report data

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