Azinphos-ethyl_CONF383_gas

Title:	Azinphos-ethyl_CONF383_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/387507
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_CONF383_gas
S	1.302403	0.714269	1.259153
S	2.464028	1.432402	-1.870166
P	2.363500	0.134098	-0.472664
O	1.769567	-1.262870	-0.945850
O	3.726794	-0.318890	0.244515
O	-1.881272	0.821617	2.330722
N	-1.191073	0.934050	0.171874
N	-1.259898	0.617481	-1.135572
N	-2.186826	-0.088997	-1.569457
C	-0.033986	1.711729	0.530147
C	-3.141236	-0.305355	0.657360
C	-2.056990	0.512477	1.175283
C	-3.157879	-0.571788	-0.710683
C	-4.134300	-0.820470	1.489106
C	-4.177258	-1.355787	-1.256219
C	1.541646	-2.374486	-0.068271
C	4.728064	0.647851	0.592899
C	-5.137165	-1.591673	0.943094
C	-5.157502	-1.857843	-0.430124
C	0.062005	-2.650124	0.053651
C	5.889691	0.567065	-0.368153
H	0.338229	2.213100	-0.362609
H	-0.304146	2.446567	1.284208
H	-4.104272	-0.606122	2.548547
H	-4.172289	-1.549866	-2.320071
H	2.063684	-3.222909	-0.511631
H	1.980224	-2.201886	0.917375
H	4.304218	1.655569	0.599551
H	5.037160	0.413330	1.612011
H	-5.914670	-1.994312	1.577983
H	-5.951444	-2.463947	-0.845417
H	-0.442887	-1.852983	0.597128
H	-0.405193	-2.758038	-0.924428
H	-0.094359	-3.575252	0.608787
H	5.578252	0.834683	-1.376933
H	6.672410	1.260285	-0.058794
H	6.317155	-0.434977	-0.388744

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	C10	1.819976
S1	P3	2.112277
S2	P3	1.910160
P3	O4	1.590025
P3	O5	1.605651
O4	C16	1.434497
O5	C17	1.434748
O6	C12	1.208918
N7	N8	1.346985
N7	C12	1.390815
N7	C10	1.439442
N8	N9	1.243609
N9	C13	1.383302
C10	H22	1.089463
C10	H23	1.087006
C11	C12	1.453507
C11	C13	1.393845
C11	C14	1.394030
C13	C15	1.396924
C14	H24	1.081324
C14	C18	1.377905
C15	C19	1.376725
C15	H25	1.081421
C16	H27	1.092538
C16	C20	1.510026
C16	H26	1.090373
C17	C21	1.509809
C17	H28	1.093245
C17	H29	1.090472
C18	C19	1.398924
C18	H30	1.081534
C19	H31	1.081746
C20	H34	1.090178
C20	H32	1.088906
C20	H33	1.089292
C21	H35	1.089151
C21	H36	1.090370
C21	H37	1.089604

Total SCF energy

	Value	Units
Total Energy	-1994.74373302	Eh
Nuclear Repulsion	2260.87298699	Eh
Electronic Energy	-4255.61672001	Eh
One Electron Energy	-7238.00909696	Eh
Two Electron Energy	2982.39237695	Eh
Potential Energy	-3983.88054917	Eh
Kinetic Energy	1989.13681615	Eh
Virial Ratio	2.00281877
Dispersion correction	-0.020125917	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	7.20266	-7.92804	-0.72537
y	-10.15430	9.04976	-1.10454
z	3.60602	-2.78354	0.82248
μ [Debye]			3.95627

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1994.74373302	Eh
Final Single Point Energy	-1994.76385894
Nuclear Repulsion	2260.87298699	Eh
Dispersion correction	-0.020125917	Eh

Report data

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