Azinphos-methyl_CONF63_water

Title:	Azinphos-methyl_CONF63_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/387318
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_CONF63_water
S	-1.818880	-0.818509	1.483718
S	-3.611536	1.528464	0.029140
P	-2.110903	0.353324	-0.204668
O	-2.152439	-0.639784	-1.460588
O	-0.674790	1.027217	-0.397545
O	1.221267	-0.623709	2.506201
N	0.666872	-1.409246	0.456071
N	0.828885	-1.517738	-0.876826
N	1.754595	-0.923891	-1.458148
C	2.513717	0.052716	0.629251
C	-0.540632	-2.020633	0.944451
C	1.450226	-0.654799	1.311659
C	2.617824	-0.107462	-0.752378
C	3.395334	0.893653	1.308073
C	3.607151	0.572693	-1.464694
C	4.367555	1.565399	0.597772
C	4.471582	1.405181	-0.787911
C	-3.328084	-1.404380	-1.744367
C	-0.428553	1.930213	-1.486770
H	-0.932812	-2.666108	0.164439
H	-0.342592	-2.626748	1.827176
H	3.312480	1.018502	2.378945
H	3.678123	0.440097	-2.535920
H	5.053947	2.222610	1.113765
H	5.237879	1.940168	-1.332118
H	-3.111571	-1.988035	-2.634049
H	-4.181044	-0.754473	-1.936906
H	-3.566832	-2.080583	-0.923056
H	-1.200129	2.698638	-1.541350
H	-0.380332	1.395300	-2.433915
H	0.530386	2.400727	-1.287872

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	C11	1.835709
S1	P3	2.075841
S2	P3	1.920292
P3	O4	1.601663
P3	O5	1.598047
O4	C18	1.430831
O5	C19	1.436122
O6	C12	1.216684
N7	C12	1.383786
N7	N8	1.347083
N7	C11	1.438880
N8	N9	1.243997
N9	C13	1.381967
C10	C12	1.448196
C10	C13	1.394774
C10	C14	1.394712
C11	H20	1.085754
C11	H21	1.088944
C13	C15	1.395985
C14	C16	1.378762
C14	H22	1.081304
C15	H23	1.081732
C15	C17	1.377793
C16	H24	1.081346
C16	C17	1.398788
C17	H25	1.081473
C18	H27	1.089491
C18	H26	1.085848
C18	H28	1.090322
C19	H31	1.086512
C19	H30	1.088825
C19	H29	1.090314

Solvation input


CPCM Dielectric	-0.03596375Eh
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	-1916.11742580	Eh
Nuclear Repulsion	2003.00507083	Eh
Electronic Energy	-3919.12249662	Eh
One Electron Energy	-6619.06728521	Eh
Two Electron Energy	2699.94478858	Eh
Potential Energy	-3826.97621511	Eh
Kinetic Energy	1910.85878931	Eh
Virial Ratio	2.00275198
Dispersion correction	-0.017588550	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	5.80990	-3.72463	2.08528
y	1.35810	-1.85706	-0.49896
z	-8.42582	6.69479	-1.73103
μ [Debye]			7.00440

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1916.1174258	Eh
Final Single Point Energy	-1916.13501435
CPCM Dielectric	-0.03596375	Eh
Nuclear Repulsion	2003.00507083	Eh
Dispersion correction	-0.017588550	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License