Phosmet_CONF23_octanol

Title:	Phosmet_CONF23_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/381206
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_CONF23_octanol
S	-1.771477	0.046747	-1.786189
S	-3.706711	1.301097	0.555232
P	-2.218708	0.129936	0.239076
O	0.720207	-2.283584	0.576861
O	1.385118	0.956032	-2.557330
O	-0.862720	0.508363	1.012598
O	-2.361649	-1.412263	0.620604
N	0.777653	-0.778161	-1.174566
C	2.382343	-0.529424	0.439554
C	2.590588	0.455142	-0.513030
C	1.211239	-1.332477	0.028358
C	1.558386	0.305308	-1.560324
C	-0.401932	-1.177266	-1.869047
C	3.186355	-0.641415	1.553557
C	3.610031	1.375213	-0.393440
C	4.220187	0.283305	1.685349
C	4.427745	1.273904	0.729820
C	-0.411498	1.862915	1.077075
C	-2.512035	-1.822747	1.987852
H	-0.202454	-1.281397	-2.935585
H	-0.736752	-2.141161	-1.493975
H	3.023358	-1.410007	2.297653
H	3.770659	2.146111	-1.135406
H	4.873256	0.232648	2.546315
H	5.238581	1.977695	0.864415
H	-1.127594	2.487801	1.612971
H	-0.247814	2.279007	0.080133
H	0.532126	1.853141	1.618568
H	-2.822359	-2.865270	1.965771
H	-3.278466	-1.235287	2.497343
H	-1.568673	-1.737964	2.528024

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	1.838675
S1	P3	2.075725
S2	P3	1.919824
P3	O6	1.606315
P3	O7	1.595109
O4	C11	1.202735
O5	C12	1.203114
O6	C18	1.429185
O7	C19	1.435437
N8	C11	1.393660
N8	C12	1.390057
N8	C13	1.425836
C9	C11	1.478330
C9	C14	1.378398
C9	C10	1.385696
C10	C15	1.378440
C10	C12	1.478078
C13	H21	1.087142
C13	H20	1.090017
C14	C16	1.393300
C14	H22	1.082119
C15	C17	1.393066
C15	H23	1.081942
C16	C17	1.391906
C16	H24	1.081817
C17	H25	1.082078
C18	H28	1.087997
C18	H26	1.091082
C18	H27	1.092620
C19	H29	1.087953
C19	H31	1.090370
C19	H30	1.091836

Solvation input


CPCM Dielectric	-0.03019357Eh
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	-1920.02703646	Eh
Nuclear Repulsion	2001.66037163	Eh
Electronic Energy	-3921.68740809	Eh
One Electron Energy	-6622.42361909	Eh
Two Electron Energy	2700.73621100	Eh
Potential Energy	-3834.72776834	Eh
Kinetic Energy	1914.70073189	Eh
Virial Ratio	2.00278179
Dispersion correction	-0.018576095	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	9.29484	-6.23433	3.06050
y	0.04260	-0.34520	-0.30260
z	9.79105	-8.35124	1.43981
μ [Debye]			8.63138

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1920.02703646	Eh
Final Single Point Energy	-1920.04561255
CPCM Dielectric	-0.03019357	Eh
Nuclear Repulsion	2001.66037163	Eh
Dispersion correction	-0.018576095	Eh

Report data

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