Azinphos-methyl_CONF60_gas

Title:	Azinphos-methyl_CONF60_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/387376
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_CONF60_gas
S	-1.821159	-1.947591	-0.484350
S	-3.493957	0.588209	-1.777024
P	-2.001849	0.116938	-0.682540
O	-0.537506	0.541671	-1.174255
O	-1.969036	0.719883	0.805705
O	0.432943	-0.135578	2.479533
N	0.646236	-1.438347	0.618748
N	1.294430	-1.853020	-0.486996
N	2.305506	-1.258498	-0.894855
C	2.175673	0.330102	0.940235
C	-0.584779	-2.144150	0.853379
C	1.018397	-0.386817	1.453126
C	2.770447	-0.137679	-0.228631
C	2.676762	1.460251	1.583237
C	3.877155	0.525831	-0.762371
C	3.765411	2.114474	1.047202
C	4.364755	1.645941	-0.125941
C	-0.258749	1.896973	-1.518376
C	-3.123506	0.655005	1.630578
H	-0.400929	-3.217557	0.888887
H	-0.990816	-1.821113	1.805872
H	2.203561	1.808143	2.491132
H	4.328241	0.143320	-1.667720
H	4.161499	2.993254	1.537587
H	5.220955	2.166305	-0.533854
H	0.703915	1.898282	-2.023411
H	-0.196353	2.521047	-0.626331
H	-1.019806	2.296539	-2.190062
H	-3.944519	1.229015	1.200374
H	-2.842375	1.073410	2.592973
H	-3.453826	-0.376751	1.772950

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	1.832154
S1	P3	2.081876
S2	P3	1.909549
P3	O4	1.602024
P3	O5	1.606080
O4	C18	1.425822
O5	C19	1.420361
O6	C12	1.208052
N7	C12	1.392984
N7	N8	1.347137
N7	C11	1.438265
N8	N9	1.241805
N9	C13	1.384290
C10	C13	1.392416
C10	C12	1.454757
C10	C14	1.393477
C11	H21	1.084648
C11	H20	1.089617
C13	C15	1.396398
C14	C16	1.378585
C14	H22	1.081305
C15	C17	1.377477
C15	H23	1.081411
C16	H24	1.081489
C16	C17	1.398213
C17	H25	1.081781
C18	H27	1.090461
C18	H28	1.090882
C18	H26	1.087099
C19	H30	1.086417
C19	H29	1.090241
C19	H31	1.092658

Total SCF energy

	Value	Units
Total Energy	-1916.09603897	Eh
Nuclear Repulsion	2014.51417259	Eh
Electronic Energy	-3930.61021156	Eh
One Electron Energy	-6641.32421991	Eh
Two Electron Energy	2710.71400836	Eh
Potential Energy	-3827.01572212	Eh
Kinetic Energy	1910.91968315	Eh
Virial Ratio	2.00270883
Dispersion correction	-0.018125883	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	5.53528	-4.19795	1.33734
y	10.08551	-9.14149	0.94403
z	5.84655	-4.86618	0.98037
μ [Debye]			4.84996

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1916.09603897	Eh
Final Single Point Energy	-1916.11416485
Nuclear Repulsion	2014.51417259	Eh
Dispersion correction	-0.018125883	Eh

Report data

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