Azinphos-ethyl_CONF281_gas

Title:	Azinphos-ethyl_CONF281_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/387523
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_CONF281_gas
S	1.125151	2.201185	0.454106
S	0.908507	-0.603442	-1.539175
P	1.899859	0.388161	-0.222546
O	2.205557	-0.385591	1.146692
O	3.301857	0.992084	-0.710761
O	-2.093124	2.511358	-0.140860
N	-1.168624	0.768164	0.974985
N	-1.075282	-0.530361	1.317593
N	-1.842516	-1.377386	0.829223
C	-0.174055	1.608833	1.587395
C	-2.954511	0.323191	-0.503998
C	-2.074297	1.324128	0.076126
C	-2.798012	-1.000048	-0.096001
C	-3.933373	0.661901	-1.435842
C	-3.627158	-1.994740	-0.618952
C	2.054802	-1.800873	1.328167
C	4.037402	0.437064	-1.806075
C	-4.746162	-0.325423	-1.949526
C	-4.592010	-1.653624	-1.539911
C	1.804966	-2.069497	2.791442
C	4.730264	-0.852717	-1.429491
H	-0.635108	2.517862	1.970267
H	0.268801	1.052046	2.408116
H	-4.040263	1.693106	-1.742951
H	-3.490104	-3.015293	-0.288886
H	1.229193	-2.169361	0.717601
H	2.970389	-2.292610	0.989186
H	3.371149	0.284534	-2.658106
H	4.761385	1.205813	-2.073511
H	-5.508350	-0.073877	-2.674415
H	-5.237072	-2.418729	-1.950715
H	0.870345	-1.612738	3.113288
H	1.723975	-3.144505	2.952847
H	2.616567	-1.696730	3.415674
H	4.009291	-1.649442	-1.243279
H	5.371427	-1.178325	-2.248971
H	5.352284	-0.725701	-0.543886

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	2.084487
S1	C10	1.822954
S2	P3	1.923426
P3	O5	1.602709
P3	O4	1.602172
O4	C16	1.434811
O5	C17	1.431358
O6	C12	1.207043
N7	C10	1.439075
N7	C12	1.391865
N7	N8	1.346202
N8	N9	1.242821
N9	C13	1.382532
C10	H23	1.086147
C10	H22	1.088804
C11	C14	1.393280
C11	C12	1.453683
C11	C13	1.393526
C13	C15	1.396558
C14	H24	1.081261
C14	C18	1.378153
C15	H25	1.081321
C15	C19	1.376759
C16	H27	1.093166
C16	C20	1.508559
C16	H26	1.090965
C17	H29	1.089334
C17	H28	1.092298
C17	C21	1.511757
C18	C19	1.398451
C18	H30	1.081513
C19	H31	1.081781
C20	H32	1.088912
C20	H33	1.090070
C20	H34	1.089641
C21	H37	1.089650
C21	H36	1.090256
C21	H35	1.090526

Total SCF energy

	Value	Units
Total Energy	-1994.74272605	Eh
Nuclear Repulsion	2303.89251876	Eh
Electronic Energy	-4298.63524481	Eh
One Electron Energy	-7324.54313467	Eh
Two Electron Energy	3025.90788986	Eh
Potential Energy	-3983.88533642	Eh
Kinetic Energy	1989.14261037	Eh
Virial Ratio	2.00281534
Dispersion correction	-0.020742494	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	11.56246	-11.62994	-0.06748
y	-13.56411	12.57021	-0.99389
z	1.86891	-1.75073	0.11819
μ [Debye]			2.54985

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1994.74272605	Eh
Final Single Point Energy	-1994.76346854
Nuclear Repulsion	2303.89251876	Eh
Dispersion correction	-0.020742494	Eh

Report data

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