Azinphos-ethyl_CONF35_gas

Title:	Azinphos-ethyl_CONF35_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/387513
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_CONF35_gas
S	0.994064	1.706143	0.391293
S	2.586382	-0.148609	-1.985465
P	2.206014	0.065740	-0.111759
O	1.541180	-1.161906	0.651376
O	3.446386	0.377966	0.851442
O	-2.647097	2.540756	-0.045990
N	-1.325273	0.817948	-0.726781
N	-1.055052	-0.485587	-0.907189
N	-1.913777	-1.357837	-0.686189
C	-0.193323	1.675182	-0.981876
C	-3.520599	0.332900	-0.004635
C	-2.511013	1.354972	-0.234215
C	-3.173111	-0.995258	-0.242439
C	-4.799610	0.657486	0.444431
C	-4.108465	-2.010562	-0.030138
C	1.491851	-2.481630	0.088696
C	4.436428	1.346030	0.474823
C	-5.718959	-0.349292	0.646857
C	-5.371560	-1.683091	0.410009
C	2.811637	-3.203476	0.231920
C	5.691465	0.660518	-0.011090
H	0.316963	1.342686	-1.885760
H	-0.546576	2.693540	-1.113404
H	-5.052363	1.693143	0.625466
H	-3.818644	-3.035110	-0.219139
H	0.699085	-2.986958	0.638140
H	1.187343	-2.421694	-0.957357
H	4.046205	2.021910	-0.291095
H	4.630337	1.940045	1.368378
H	-6.715754	-0.108545	0.991202
H	-6.102620	-2.463312	0.574220
H	2.707822	-4.227849	-0.127476
H	3.591050	-2.723812	-0.360059
H	3.136547	-3.241088	1.271265
H	6.457817	1.405833	-0.225796
H	6.086341	-0.019500	0.743150
H	5.499907	0.098645	-0.924148

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	2.100668
S1	C10	1.815610
S2	P3	1.923902
P3	O5	1.601176
P3	O4	1.591067
O4	C16	1.435519
O5	C17	1.434982
O6	C12	1.208318
N7	C12	1.391760
N7	C10	1.442648
N7	N8	1.343417
N8	N9	1.243813
N9	C13	1.383582
C10	H22	1.089932
C10	H23	1.085882
C11	C12	1.454855
C11	C14	1.393874
C11	C13	1.393306
C13	C15	1.396711
C14	H24	1.081315
C14	C18	1.378325
C15	C19	1.377090
C15	H25	1.081395
C16	H26	1.088909
C16	C20	1.511096
C16	H27	1.091121
C17	H29	1.090365
C17	C21	1.510350
C17	H28	1.093489
C18	C19	1.398500
C18	H30	1.081727
C19	H31	1.081739
C20	H34	1.089596
C20	H32	1.090543
C20	H33	1.089955
C21	H35	1.090362
C21	H37	1.089069
C21	H36	1.089601

Total SCF energy

	Value	Units
Total Energy	-1994.74607805	Eh
Nuclear Repulsion	2235.54835808	Eh
Electronic Energy	-4230.29443613	Eh
One Electron Energy	-7187.61355985	Eh
Two Electron Energy	2957.31912372	Eh
Potential Energy	-3983.89230601	Eh
Kinetic Energy	1989.14622795	Eh
Virial Ratio	2.00281520
Dispersion correction	-0.018451531	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	13.18881	-13.92741	-0.73860
y	-9.46245	8.76805	-0.69441
z	2.46903	-2.07196	0.39707
μ [Debye]			2.76741

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1994.74607805	Eh
Final Single Point Energy	-1994.76452959
Nuclear Repulsion	2235.54835808	Eh
Dispersion correction	-0.018451531	Eh

Report data

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