Azinphos-methyl_CONF48_gas

Title:	Azinphos-methyl_CONF48_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/387384
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_CONF48_gas
S	-2.121523	-1.456267	0.532198
S	-3.680797	1.233258	-0.462712
P	-1.966650	0.394280	-0.426796
O	-1.197101	0.132099	-1.800543
O	-0.768011	1.174615	0.294744
O	0.660551	-1.050513	2.279739
N	0.629348	-1.493432	0.057152
N	1.105781	-1.390529	-1.203497
N	2.058207	-0.638158	-1.462126
C	2.227459	0.044400	0.864008
C	-0.535026	-2.323697	0.168926
C	1.127647	-0.850245	1.183075
C	2.639883	0.123320	-0.464059
C	2.847452	0.819973	1.841337
C	3.677601	0.985190	-0.823356
C	3.867325	1.673715	1.478711
C	4.281170	1.755374	0.145639
C	-1.869814	-0.500035	-2.881215
C	-1.005029	1.782745	1.561695
H	-0.629686	-2.863792	-0.768306
H	-0.424011	-3.030744	0.989522
H	2.518077	0.742813	2.868572
H	3.983016	1.030849	-1.859694
H	4.352774	2.283791	2.228306
H	5.083038	2.428855	-0.125628
H	-1.148851	-0.579694	-3.690130
H	-2.727524	0.089672	-3.206531
H	-2.212444	-1.500869	-2.608539
H	-1.788652	2.537354	1.488748
H	-0.069929	2.253045	1.855011
H	-1.281968	1.040196	2.311310

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	1.844281
S1	P3	2.090019
S2	P3	1.908789
P3	O5	1.601961
P3	O4	1.596285
O4	C18	1.421263
O5	C19	1.425189
O6	C12	1.208701
N7	C12	1.389134
N7	N8	1.351597
N7	C11	1.434434
N8	N9	1.240994
N9	C13	1.383594
C10	C12	1.453196
C10	C13	1.392869
C10	C14	1.393225
C11	H20	1.085848
C11	H21	1.088861
C13	C15	1.395985
C14	H22	1.081505
C14	C16	1.378591
C15	C17	1.377109
C15	H23	1.081369
C16	C17	1.398219
C16	H24	1.081548
C17	H25	1.081737
C18	H27	1.090528
C18	H26	1.086497
C18	H28	1.092436
C19	H30	1.087027
C19	H31	1.090870
C19	H29	1.090331

Total SCF energy

	Value	Units
Total Energy	-1916.09686598	Eh
Nuclear Repulsion	2028.89274772	Eh
Electronic Energy	-3944.98961370	Eh
One Electron Energy	-6670.11067606	Eh
Two Electron Energy	2725.12106236	Eh
Potential Energy	-3827.02329254	Eh
Kinetic Energy	1910.92642656	Eh
Virial Ratio	2.00270572
Dispersion correction	-0.018495830	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	7.28604	-5.67876	1.60728
y	3.58494	-3.52496	0.05998
z	-0.15023	0.06393	-0.08629
μ [Debye]			4.09410

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1916.09686598	Eh
Final Single Point Energy	-1916.11536181
Nuclear Repulsion	2028.89274772	Eh
Dispersion correction	-0.018495830	Eh

Report data

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