Azinphos-ethyl_CONF211_gas

Title:	Azinphos-ethyl_CONF211_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/387534
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_CONF211_gas
S	1.410169	0.697502	-2.159301
S	3.778209	-0.813903	-0.432365
P	2.114461	0.120523	-0.288951
O	0.905744	-0.694626	0.401500
O	2.070090	1.488384	0.529267
O	-1.690714	-0.184265	-2.511256
N	-0.980782	1.230669	-0.887249
N	-0.999538	1.741938	0.357903
N	-1.740899	1.261632	1.232955
C	0.016261	1.812902	-1.745451
C	-2.595766	-0.396509	-0.324105
C	-1.754364	0.177202	-1.360461
C	-2.544776	0.173817	0.945944
C	-3.412635	-1.498568	-0.572227
C	-3.321126	-0.356813	1.979205
C	0.657000	-2.063684	0.055121
C	2.719274	1.637944	1.801796
C	-4.168899	-2.021654	0.454213
C	-4.122455	-1.448684	1.729567
C	-0.109053	-2.717978	1.179099
C	1.921577	1.034748	2.936300
H	-0.415665	2.070864	-2.711322
H	0.386989	2.708439	-1.256527
H	-3.438192	-1.928514	-1.564184
H	-3.271347	0.101188	2.957520
H	0.091630	-2.096109	-0.880445
H	1.606274	-2.578745	-0.112278
H	3.721551	1.205339	1.747700
H	2.824818	2.713940	1.932422
H	-4.804479	-2.878109	0.274577
H	-4.723733	-1.866851	2.525764
H	-1.064430	-2.227519	1.361998
H	-0.313226	-3.756596	0.918883
H	0.465983	-2.710463	2.104351
H	1.898346	-0.052534	2.884944
H	2.383840	1.311674	3.884341
H	0.895701	1.401026	2.936354

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	2.080178
S1	C10	1.832585
S2	P3	1.913577
P3	O4	1.613130
P3	O5	1.594520
O4	C16	1.433936
O5	C17	1.436363
O6	C12	1.207907
N7	N8	1.346162
N7	C12	1.390018
N7	C10	1.438611
N8	N9	1.243393
N9	C13	1.382727
C10	H23	1.085575
C10	H22	1.089041
C11	C14	1.394049
C11	C12	1.452975
C11	C13	1.393161
C13	C15	1.397110
C14	C18	1.378090
C14	H24	1.081427
C15	H25	1.081362
C15	C19	1.377182
C16	C20	1.509392
C16	H27	1.092900
C16	H26	1.093608
C17	C21	1.512371
C17	H29	1.089023
C17	H28	1.092993
C18	C19	1.398921
C18	H30	1.081548
C19	H31	1.081817
C20	H34	1.089410
C20	H32	1.089379
C20	H33	1.090012
C21	H36	1.090485
C21	H37	1.089303
C21	H35	1.088742

Total SCF energy

	Value	Units
Total Energy	-1994.74322001	Eh
Nuclear Repulsion	2359.51450053	Eh
Electronic Energy	-4354.25772054	Eh
One Electron Energy	-7435.09448917	Eh
Two Electron Energy	3080.83676863	Eh
Potential Energy	-3983.88476630	Eh
Kinetic Energy	1989.14154629	Eh
Virial Ratio	2.00281613
Dispersion correction	-0.023746791	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-5.38973	3.72157	-1.66816
y	-7.81116	7.56320	-0.24796
z	16.48338	-15.23263	1.25075
μ [Debye]			5.33693

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1994.74322001	Eh
Final Single Point Energy	-1994.7669668
Nuclear Repulsion	2359.51450053	Eh
Dispersion correction	-0.023746791	Eh

Report data

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