Phosmet_CONF14_water

Title:	Phosmet_CONF14_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/381194
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_CONF14_water
S	-2.149793	-0.229030	1.378094
S	-3.523676	-1.018331	-1.462334
P	-1.917211	-0.305631	-0.690405
O	0.830937	-1.551043	2.136117
O	0.800591	2.622822	0.302666
O	-0.553714	-1.089356	-0.986558
O	-1.393557	1.124089	-1.169150
N	0.500386	0.593438	1.368302
C	2.379386	-0.475527	0.609667
C	2.366719	0.795150	0.057291
C	1.182205	-0.615138	1.463271
C	1.160646	1.497127	0.536930
C	-0.772122	0.843159	1.964066
C	3.392492	-1.370377	0.341447
C	3.364892	1.230632	-0.786387
C	4.406157	-0.943274	-0.514315
C	4.393271	0.333584	-1.067536
C	-0.519928	-2.516951	-0.873685
C	-2.266550	2.258632	-1.150083
H	-0.741039	0.670563	3.040050
H	-1.036487	1.884357	1.799194
H	3.405429	-2.362163	0.773224
H	3.354723	2.224063	-1.214448
H	5.218615	-1.615744	-0.753918
H	5.195851	0.633186	-1.727682
H	-1.059900	-2.979072	-1.699021
H	-0.943439	-2.859807	0.071168
H	0.526477	-2.806756	-0.919144
H	-3.135082	2.090226	-1.786374
H	-1.694360	3.096510	-1.537555
H	-2.598980	2.489034	-0.137206

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	2.082943
S1	C13	1.841448
S2	P3	1.919517
P3	O6	1.600330
P3	O7	1.596092
O4	C11	1.205002
O5	C12	1.204869
O6	C18	1.432449
O7	C19	1.431666
N8	C12	1.394194
N8	C11	1.390882
N8	C13	1.427085
C9	C10	1.385604
C9	C14	1.378072
C9	C11	1.476947
C10	C15	1.377602
C10	C12	1.475614
C13	H20	1.090182
C13	H21	1.086814
C14	H22	1.081775
C14	C16	1.393651
C15	C17	1.393307
C15	H23	1.081779
C16	H24	1.081533
C16	C17	1.391613
C17	H25	1.081522
C18	H27	1.090715
C18	H26	1.089176
C18	H28	1.086746
C19	H31	1.090649
C19	H30	1.086083
C19	H29	1.089759

Solvation input


CPCM Dielectric	-0.03491681Eh
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	-1920.01878829	Eh
Nuclear Repulsion	2016.41399600	Eh
Electronic Energy	-3936.43278429	Eh
One Electron Energy	-6652.28091409	Eh
Two Electron Energy	2715.84812980	Eh
Potential Energy	-3834.73017439	Eh
Kinetic Energy	1914.71138610	Eh
Virial Ratio	2.00277191
Dispersion correction	-0.018782483	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	8.08079	-5.41479	2.66600
y	1.10829	-0.59253	0.51575
z	-3.28810	3.35736	0.06926
μ [Debye]			6.90432

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1920.01878829	Eh
Final Single Point Energy	-1920.03757077
CPCM Dielectric	-0.03491681	Eh
Nuclear Repulsion	2016.413996	Eh
Dispersion correction	-0.018782483	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License