Azinphos-ethyl_CONF383_water

Title:	Azinphos-ethyl_CONF383_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/387405
Program:	Orca 5.0.4 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C12H16N3O3PS2
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

37
Azinphos-ethyl_CONF383_water
S	1.306030	0.918138	1.255241
S	2.265159	1.511265	-1.972818
P	2.217691	0.253626	-0.521630
O	1.523367	-1.114896	-0.940799
O	3.615466	-0.241862	0.072747
O	-1.812200	0.679262	2.369894
N	-1.220625	1.058813	0.216425
N	-1.313880	0.856055	-1.111285
N	-2.205106	0.127507	-1.583862
C	-0.100692	1.876059	0.609639
C	-3.060241	-0.361796	0.633631
C	-2.015211	0.474890	1.186960
C	-3.110163	-0.504286	-0.752985
C	-3.981985	-1.026730	1.442022
C	-4.088705	-1.307381	-1.341546
C	1.427277	-2.273419	-0.075943
C	4.675474	0.682357	0.403255
C	-4.945643	-1.818170	0.854059
C	-4.998147	-1.957515	-0.537018
C	-0.005693	-2.529965	0.312781
C	5.938503	0.253247	-0.295935
H	0.218620	2.462822	-0.248954
H	-0.391686	2.557479	1.405427
H	-3.939390	-0.920634	2.517279
H	-4.117015	-1.407313	-2.418145
H	1.832553	-3.102620	-0.653938
H	2.051718	-2.155852	0.810585
H	4.401410	1.697581	0.109339
H	4.791849	0.665288	1.486353
H	-5.666469	-2.336618	1.471214
H	-5.760182	-2.581376	-0.983820
H	-0.372590	-1.780999	1.012398
H	-0.663448	-2.559467	-0.555956
H	-0.066462	-3.498845	0.808983
H	5.829717	0.307204	-1.378924
H	6.751337	0.918447	-0.004824
H	6.223797	-0.762179	-0.021783

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	1.820242
S1	P3	2.104750
S2	P3	1.920900
P3	O4	1.590799
P3	O5	1.597676
O4	C16	1.448925
O5	C17	1.444657
O6	C12	1.217503
N7	C10	1.441096
N7	N8	1.346336
N7	C12	1.383572
N8	N9	1.244345
N9	C13	1.381538
C10	H22	1.087857
C10	H23	1.087331
C11	C12	1.448552
C11	C13	1.394812
C11	C14	1.394720
C13	C15	1.396034
C14	H24	1.081318
C14	C18	1.378664
C15	C19	1.377325
C15	H25	1.081598
C16	H26	1.088991
C16	H27	1.090725
C16	C20	1.506760
C17	H28	1.091869
C17	H29	1.089466
C17	C21	1.506069
C18	C19	1.399024
C18	H30	1.081323
C19	H31	1.081449
C20	H34	1.090247
C20	H32	1.088590
C20	H33	1.090053
C21	H37	1.089790
C21	H35	1.089776
C21	H36	1.089925

Solvation input


CPCM Dielectric	-0.03699703Eh
Parameters:
Epsilon	78.3550
Refrac	1.3328
Epsilon function type	CPCM
Radii (Å):
S	2.4900
P	2.1200
O	1.5200
N	1.8900
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-1994.76360546	Eh
Nuclear Repulsion	2271.03095575	Eh
Electronic Energy	-4265.79456121	Eh
One Electron Energy	-7259.17127026	Eh
Two Electron Energy	2993.37670905	Eh
Potential Energy	-3983.83931682	Eh
Kinetic Energy	1989.07571137	Eh
Virial Ratio	2.00285957
Dispersion correction	-0.020590085	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	7.96987	-8.92543	-0.95555
y	-11.56668	9.89081	-1.67588
z	4.34552	-3.01275	1.33277
μ [Debye]			5.95992

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1994.76360546	Eh
Final Single Point Energy	-1994.78419554
CPCM Dielectric	-0.03699703	Eh
Nuclear Repulsion	2271.03095575	Eh
Dispersion correction	-0.020590085	Eh

Report data

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