Azinphos-ethyl_CONF76_gas

Title:	Azinphos-ethyl_CONF76_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/387493
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_CONF76_gas
S	1.116939	1.719807	0.273586
S	2.931307	-0.105841	-1.978642
P	2.332811	0.074451	-0.161048
O	1.482036	-1.132952	0.443048
O	3.471867	0.275632	0.949143
O	-2.223638	2.364103	0.314672
N	-1.157164	0.757215	-0.880834
N	-1.008025	-0.493389	-1.348463
N	-1.890440	-1.351968	-1.164511
C	-0.033624	1.622255	-1.132350
C	-3.251717	0.233504	0.077670
C	-2.214567	1.233752	-0.111533
C	-3.041171	-1.032158	-0.466216
C	-4.422260	0.514610	0.780027
C	-4.009505	-2.027225	-0.311232
C	1.679447	-2.484376	-0.001052
C	4.743062	0.861428	0.640891
C	-5.373313	-0.471723	0.927124
C	-5.165421	-1.742371	0.380506
C	0.687764	-3.361472	0.722848
C	4.660929	2.351256	0.395258
H	0.495615	1.262246	-2.013876
H	-0.385815	2.635924	-1.304780
H	-4.568015	1.501811	1.196520
H	-3.829198	-3.002863	-0.741433
H	1.531952	-2.533582	-1.081204
H	2.704729	-2.796493	0.213899
H	5.364729	0.644103	1.508731
H	5.176549	0.354137	-0.223912
H	-6.286645	-0.264198	1.467969
H	-5.920649	-2.507046	0.503704
H	0.818624	-3.308588	1.803046
H	-0.335592	-3.080812	0.478038
H	0.832405	-4.397574	0.416298
H	4.100610	2.577701	-0.511288
H	4.192694	2.871277	1.230435
H	5.667621	2.750879	0.270233

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	2.091518
S1	C10	1.819332
S2	P3	1.922069
P3	O5	1.603261
P3	O4	1.595798
O4	C16	1.436156
O5	C17	1.433218
O6	C12	1.208067
N7	C12	1.391766
N7	C10	1.440103
N7	N8	1.343477
N8	N9	1.244850
N9	C13	1.383501
C10	H22	1.089398
C10	H23	1.086874
C11	C14	1.393735
C11	C12	1.453263
C11	C13	1.393572
C13	C15	1.397086
C14	H24	1.081331
C14	C18	1.378039
C15	C19	1.376875
C15	H25	1.081413
C16	H27	1.093080
C16	H26	1.091286
C16	C20	1.508895
C17	C21	1.512174
C17	H28	1.089425
C17	H29	1.092309
C18	H30	1.081552
C18	C19	1.398770
C19	H31	1.081792
C20	H34	1.090138
C20	H32	1.089380
C20	H33	1.089018
C21	H36	1.089581
C21	H35	1.089523
C21	H37	1.090302

Total SCF energy

	Value	Units
Total Energy	-1994.74671220	Eh
Nuclear Repulsion	2252.75120243	Eh
Electronic Energy	-4247.49791463	Eh
One Electron Energy	-7222.00566837	Eh
Two Electron Energy	2974.50775374	Eh
Potential Energy	-3983.89269467	Eh
Kinetic Energy	1989.14598247	Eh
Virial Ratio	2.00281565
Dispersion correction	-0.018901291	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	6.39687	-7.14010	-0.74324
y	-7.09803	6.39289	-0.70515
z	5.41313	-4.87835	0.53478
μ [Debye]			2.93754

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1994.7467122	Eh
Final Single Point Energy	-1994.76561349
Nuclear Repulsion	2252.75120243	Eh
Dispersion correction	-0.018901291	Eh

Report data

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