Azinphos-methyl_CONF50_water

Title:	Azinphos-methyl_CONF50_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/387325
Program:	Orca 5.0.4 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C10H12N3O3PS2
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

31
Azinphos-methyl_CONF50_water
S	-1.828940	-1.946567	-0.594627
S	-3.639652	0.636126	-1.527704
P	-2.138165	0.103833	-0.455453
O	-0.739034	0.805894	-0.807627
O	-2.200717	0.334099	1.120111
O	0.431129	-0.380476	2.416696
N	0.676831	-1.508399	0.453071
N	1.306119	-1.765474	-0.709498
N	2.288116	-1.092231	-1.070344
C	2.142158	0.284233	0.920359
C	-0.516622	-2.296164	0.636553
C	1.023045	-0.522311	1.362826
C	2.736801	-0.035702	-0.298917
C	2.605880	1.365724	1.668178
C	3.806671	0.722095	-0.777710
C	3.659336	2.114323	1.186960
C	4.258637	1.791581	-0.034798
C	-0.329977	0.967876	-2.169183
C	-2.180271	1.660413	1.672880
H	-0.289484	-3.352602	0.502261
H	-0.897214	-2.155055	1.641385
H	2.141220	1.614567	2.612413
H	4.260972	0.463864	-1.724779
H	4.025070	2.957324	1.757013
H	5.083284	2.388366	-0.400012
H	0.669732	1.392968	-2.146660
H	-0.998998	1.647048	-2.695707
H	-0.301926	0.012584	-2.694586
H	-2.397917	1.556957	2.731766
H	-2.942678	2.287819	1.210859
H	-1.202445	2.122605	1.548736

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	2.078252
S1	C11	1.833085
S2	P3	1.920292
P3	O5	1.593530
P3	O4	1.604520
O4	C18	1.430874
O5	C19	1.437039
O6	C12	1.217014
N7	C12	1.385600
N7	N8	1.346721
N7	C11	1.441724
N8	N9	1.244100
N9	C13	1.382994
C10	C13	1.393769
C10	C12	1.448691
C10	C14	1.394236
C11	H20	1.088893
C11	H21	1.083720
C13	C15	1.395751
C14	C16	1.379036
C14	H22	1.081393
C15	C17	1.378402
C15	H23	1.081671
C16	H24	1.081375
C16	C17	1.398577
C17	H25	1.081469
C18	H27	1.089078
C18	H28	1.090604
C18	H26	1.086567
C19	H30	1.090122
C19	H31	1.088658
C19	H29	1.085962

Solvation input


CPCM Dielectric	-0.03337760Eh
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	-1916.11648587	Eh
Nuclear Repulsion	2018.45444451	Eh
Electronic Energy	-3934.57093038	Eh
One Electron Energy	-6649.61682715	Eh
Two Electron Energy	2715.04589677	Eh
Potential Energy	-3826.96406871	Eh
Kinetic Energy	1910.84758284	Eh
Virial Ratio	2.00275736
Dispersion correction	-0.018635452	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	9.02406	-6.11466	2.90940
y	10.32616	-8.93960	1.38656
z	2.85142	-2.26678	0.58465
μ [Debye]			8.32569

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1916.11648587	Eh
Final Single Point Energy	-1916.13512132
CPCM Dielectric	-0.0333776	Eh
Nuclear Repulsion	2018.45444451	Eh
Dispersion correction	-0.018635452	Eh

Report data

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