Azinphos-ethyl_CONF317_gas

Title:	Azinphos-ethyl_CONF317_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/387521
Program:	Orca 5.0.2 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C12H16N3O3PS2
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

37
Azinphos-ethyl_CONF317_gas
S	1.021772	-1.109804	-1.288325
S	3.014426	1.333463	0.037442
P	2.241976	-0.415229	0.260125
O	3.270653	-1.641513	0.345492
O	1.346011	-0.658381	1.554773
O	-2.229330	-0.951796	-2.270300
N	-1.144367	0.479623	-0.882998
N	-1.029142	1.215239	0.235702
N	-1.982480	1.323742	1.027672
C	0.065462	0.393146	-1.658792
C	-3.365923	-0.121798	-0.353125
C	-2.248756	-0.273329	-1.270530
C	-3.179002	0.678206	0.772386
C	-4.586105	-0.759226	-0.571064
C	-4.219371	0.845752	1.689563
C	4.487505	-1.656577	-0.413730
C	1.739903	-0.116524	2.829968
C	-5.608837	-0.585697	0.336055
C	-5.423245	0.216387	1.466840
C	5.661490	-1.271646	0.456005
C	0.972481	1.144852	3.145137
H	-0.180655	0.345855	-2.716135
H	0.676273	1.273243	-1.460467
H	-4.712435	-1.379844	-1.447514
H	-4.054563	1.469959	2.557138
H	4.590976	-2.674797	-0.789448
H	4.412493	-0.989406	-1.276422
H	1.529610	-0.902770	3.555096
H	2.816187	0.073156	2.851572
H	-6.560804	-1.073245	0.175793
H	-6.233950	0.343055	2.171783
H	5.740917	-1.925766	1.324146
H	6.586892	-1.357218	-0.114587
H	5.570918	-0.241697	0.798574
H	1.250550	1.496788	4.139410
H	1.201843	1.931314	2.428562
H	-0.102813	0.975253	3.132211

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	2.090222
S1	C10	1.819515
S2	P3	1.924627
P3	O5	1.593107
P3	O4	1.602884
O4	C16	1.434355
O5	C17	1.440445
O6	C12	1.208402
N7	N8	1.343837
N7	C10	1.439799
N7	C12	1.391687
N8	N9	1.244123
N9	C13	1.383312
C10	H23	1.089492
C10	H22	1.086639
C11	C12	1.453498
C11	C14	1.393792
C11	C13	1.393456
C13	C15	1.397016
C14	H24	1.081337
C14	C18	1.378027
C15	H25	1.081426
C15	C19	1.376597
C16	H26	1.090249
C16	H27	1.093152
C16	C20	1.510911
C17	H29	1.093084
C17	C21	1.509747
C17	H28	1.090053
C18	C19	1.398734
C18	H30	1.081493
C19	H31	1.081773
C20	H33	1.090535
C20	H32	1.089886
C20	H34	1.089198
C21	H35	1.090761
C21	H36	1.088398
C21	H37	1.088663

Total SCF energy

	Value	Units
Total Energy	-1994.74596679	Eh
Nuclear Repulsion	2241.26249029	Eh
Electronic Energy	-4236.00845707	Eh
One Electron Energy	-7199.07196342	Eh
Two Electron Energy	2963.06350635	Eh
Potential Energy	-3983.88789252	Eh
Kinetic Energy	1989.14192573	Eh
Virial Ratio	2.00281732
Dispersion correction	-0.018778158	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	9.53332	-10.27430	-0.74098
y	-0.66071	0.37181	-0.28890
z	11.72813	-10.96750	0.76063
μ [Debye]			2.79723

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1994.74596679	Eh
Final Single Point Energy	-1994.76474494
Nuclear Repulsion	2241.26249029	Eh
Dispersion correction	-0.018778158	Eh

Report data

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