Azinphos-ethyl_CONF27_gas

Title:	Azinphos-ethyl_CONF27_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/387527
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_CONF27_gas
S	1.541984	1.825938	0.609598
S	0.744190	-0.980240	-1.200245
P	1.927803	-0.155285	0.072815
O	2.035363	-0.848341	1.506919
O	3.454593	-0.010399	-0.393169
O	-1.493014	2.536725	-0.384026
N	-1.000770	0.866643	1.066636
N	-1.158481	-0.366524	1.586484
N	-1.995575	-1.154893	1.115812
C	0.066050	1.618767	1.667710
C	-2.659397	0.470224	-0.565668
C	-1.696248	1.406742	-0.011197
C	-2.767180	-0.784901	0.029353
C	-3.454840	0.801582	-1.660184
C	-3.678439	-1.717844	-0.468957
C	1.745939	-2.240021	1.722417
C	3.836768	0.027499	-1.774612
C	-4.351144	-0.124927	-2.147941
C	-4.462032	-1.384519	-1.551071
C	1.399947	-2.431548	3.177330
C	3.524540	1.359597	-2.416857
H	-0.258984	2.634833	1.884576
H	0.341780	1.115277	2.589579
H	-3.355553	1.778540	-2.112756
H	-3.745584	-2.686798	0.006211
H	0.916058	-2.547219	1.083603
H	2.624386	-2.826122	1.442643
H	4.909250	-0.164455	-1.771168
H	3.346595	-0.786032	-2.313620
H	-4.972477	0.121351	-2.998195
H	-5.169158	-2.102667	-1.943993
H	0.509633	-1.862324	3.440410
H	1.190800	-3.485488	3.361625
H	2.218558	-2.132911	3.831352
H	3.910989	1.371645	-3.436398
H	2.449807	1.536031	-2.469516
H	3.985735	2.183586	-1.873108

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	2.088597
S1	C10	1.827813
S2	P3	1.924103
P3	O5	1.602879
P3	O4	1.596418
O4	C16	1.437699
O5	C17	1.433834
O6	C12	1.207132
N7	C10	1.437040
N7	C12	1.391805
N7	N8	1.347522
N8	N9	1.242491
N9	C13	1.382990
C10	H23	1.085989
C10	H22	1.088608
C11	C12	1.453327
C11	C14	1.393016
C11	C13	1.393200
C13	C15	1.396098
C14	H24	1.081261
C14	C18	1.378291
C15	H25	1.081279
C15	C19	1.376987
C16	C20	1.507702
C16	H27	1.092455
C16	H26	1.091401
C17	H28	1.089530
C17	C21	1.511440
C17	H29	1.092077
C18	C19	1.398257
C18	H30	1.081499
C19	H31	1.081735
C20	H32	1.088984
C20	H33	1.090182
C20	H34	1.089520
C21	H35	1.090391
C21	H36	1.090391
C21	H37	1.089643

Total SCF energy

	Value	Units
Total Energy	-1994.74257869	Eh
Nuclear Repulsion	2327.26447283	Eh
Electronic Energy	-4322.00705152	Eh
One Electron Energy	-7371.41863774	Eh
Two Electron Energy	3049.41158622	Eh
Potential Energy	-3983.89284707	Eh
Kinetic Energy	1989.15026839	Eh
Virial Ratio	2.00281141
Dispersion correction	-0.020847344	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	6.69554	-6.95278	-0.25723
y	-7.06978	6.45405	-0.61572
z	-1.15301	1.05147	-0.10153
μ [Debye]			1.71566

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1994.74257869	Eh
Final Single Point Energy	-1994.76342603
Nuclear Repulsion	2327.26447283	Eh
Dispersion correction	-0.020847344	Eh

Report data

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