Phosmet_CONF34_water

Title:	Phosmet_CONF34_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/381187
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_CONF34_water
S	-1.706800	-1.614616	-0.756121
S	-3.011897	0.986513	-2.281046
P	-1.901597	0.449882	-0.808199
O	1.500730	-2.493850	-0.863202
O	0.081638	0.296746	2.445963
O	-0.376283	0.925918	-0.816246
O	-2.356161	0.935082	0.649483
N	0.513310	-1.316119	0.849978
C	2.587294	-0.599061	0.187957
C	2.150071	0.251898	1.189627
C	1.529326	-1.599370	-0.056266
C	0.804258	-0.184389	1.610457
C	-0.774445	-1.929925	0.798035
C	3.813051	-0.433380	-0.419370
C	2.917721	1.307980	1.630133
C	4.598772	0.631065	0.017053
C	4.158892	1.486310	1.022854
C	-0.034612	2.319189	-0.749324
C	-3.702370	0.745190	1.094797
H	-0.687900	-3.015068	0.838088
H	-1.360663	-1.611993	1.656035
H	4.154389	-1.096891	-1.202535
H	2.576358	1.974100	2.411142
H	5.567100	0.798369	-0.434726
H	4.792961	2.304256	1.336989
H	1.003109	2.400825	-1.060471
H	-0.139489	2.693464	0.267809
H	-0.654931	2.910920	-1.423415
H	-3.942654	-0.315547	1.174591
H	-4.410193	1.226297	0.420012
H	-3.773480	1.201682	2.077957

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	1.839594
S1	P3	2.074322
S2	P3	1.920942
P3	O6	1.597892
P3	O7	1.602150
O4	C11	1.205014
O5	C12	1.204882
O6	C18	1.436113
O7	C19	1.430609
N8	C11	1.390611
N8	C12	1.394199
N8	C13	1.427504
C9	C10	1.385149
C9	C11	1.476333
C9	C14	1.377961
C10	C15	1.377912
C10	C12	1.476027
C13	H20	1.089325
C13	H21	1.086691
C14	H22	1.081714
C14	C16	1.393150
C15	C17	1.393232
C15	H23	1.081767
C16	C17	1.391608
C16	H24	1.081552
C17	H25	1.081554
C18	H27	1.088871
C18	H28	1.090569
C18	H26	1.086435
C19	H29	1.090535
C19	H31	1.086299
C19	H30	1.089868

Solvation input


CPCM Dielectric	-0.03794992Eh
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	-1920.01942961	Eh
Nuclear Repulsion	2005.65942224	Eh
Electronic Energy	-3925.67885186	Eh
One Electron Energy	-6630.87587148	Eh
Two Electron Energy	2705.19701963	Eh
Potential Energy	-3834.74093954	Eh
Kinetic Energy	1914.72150993	Eh
Virial Ratio	2.00276694
Dispersion correction	-0.018406536	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	4.80090	-2.79277	2.00813
y	8.37453	-7.28104	1.09349
z	6.71045	-4.69084	2.01962
μ [Debye]			7.75442

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1920.01942961	Eh
Final Single Point Energy	-1920.03783615
CPCM Dielectric	-0.03794992	Eh
Nuclear Repulsion	2005.65942224	Eh
Dispersion correction	-0.018406536	Eh

Report data

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