Phosmet_CONF15_water

Title:	Phosmet_CONF15_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/381193
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_CONF15_water
S	-2.078234	-1.024245	1.325991
S	-3.548704	-0.511397	-1.571761
P	-2.007534	-0.072025	-0.514497
O	0.989708	-2.314887	1.251433
O	0.634434	2.220693	1.551098
O	-0.586906	-0.430455	-1.173533
O	-1.774489	1.452278	-0.106606
N	0.516125	-0.088718	1.595127
C	2.339814	-0.548202	0.284992
C	2.224846	0.829019	0.376398
C	1.243210	-1.151463	1.067405
C	1.053853	1.141567	1.217817
C	-0.717125	-0.244198	2.295618
C	3.343081	-1.143547	-0.448295
C	3.107484	1.675677	-0.258007
C	4.239922	-0.298050	-1.098272
C	4.125045	1.085557	-1.004387
C	-0.404514	-1.661480	-1.881286
C	-1.501433	2.441639	-1.113009
H	-0.598019	-0.902304	3.155639
H	-1.045665	0.726459	2.655111
H	3.433729	-2.218945	-0.521473
H	3.016082	2.751200	-0.186429
H	5.041020	-0.723373	-1.687280
H	4.838215	1.712549	-1.521997
H	-0.672468	-2.521329	-1.266141
H	0.650843	-1.720901	-2.134820
H	-0.997908	-1.673742	-2.794749
H	-0.482485	2.347211	-1.484890
H	-1.625560	3.410386	-0.637979
H	-2.203159	2.359813	-1.943821

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	1.844253
S1	P3	2.073431
S2	P3	1.919911
P3	O7	1.595050
P3	O6	1.606544
O4	C11	1.204859
O5	C12	1.204783
O6	C18	1.431644
O7	C19	1.437443
N8	C12	1.394674
N8	C11	1.391607
N8	C13	1.426803
C9	C14	1.377930
C9	C11	1.476020
C9	C10	1.385031
C10	C12	1.475431
C10	C15	1.377806
C13	H21	1.085978
C13	H20	1.089461
C14	C16	1.393434
C14	H22	1.081690
C15	H23	1.081771
C15	C17	1.393110
C16	C17	1.391539
C16	H24	1.081475
C17	H25	1.081504
C18	H26	1.090662
C18	H28	1.089349
C18	H27	1.087009
C19	H30	1.086063
C19	H29	1.088792
C19	H31	1.090579

Solvation input


CPCM Dielectric	-0.03559380Eh
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	-1920.01773894	Eh
Nuclear Repulsion	2027.48497539	Eh
Electronic Energy	-3947.50271433	Eh
One Electron Energy	-6674.20759868	Eh
Two Electron Energy	2726.70488435	Eh
Potential Energy	-3834.73512280	Eh
Kinetic Energy	1914.71738387	Eh
Virial Ratio	2.00276822
Dispersion correction	-0.019324629	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	11.01436	-7.66093	3.35343
y	3.73571	-3.01506	0.72065
z	-7.60533	6.74531	-0.86002
μ [Debye]			8.98820

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1920.01773894	Eh
Final Single Point Energy	-1920.03706357
CPCM Dielectric	-0.0355938	Eh
Nuclear Repulsion	2027.48497539	Eh
Dispersion correction	-0.019324629	Eh

Report data

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