Azinphos-ethyl_CONF419_water

Title:	Azinphos-ethyl_CONF419_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/387401
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_CONF419_water
S	1.188717	1.036527	-1.599158
S	3.538397	-1.216531	-1.120228
P	2.158329	-0.205446	-0.241329
O	0.936798	-1.017533	0.390803
O	2.611773	0.692462	1.002835
O	-1.933179	1.263272	-2.157775
N	-1.060965	1.324182	-0.070874
N	-1.042772	1.014841	1.237779
N	-1.943950	0.317777	1.739215
C	0.101196	2.041195	-0.529687
C	-3.050154	0.100413	-0.410508
C	-2.013803	0.926697	-0.990808
C	-2.965172	-0.182146	0.952983
C	-4.091622	-0.424142	-1.175891
C	-3.922434	-0.998362	1.559101
C	1.181531	-2.002137	1.425494
C	3.922214	1.286836	1.100062
C	-5.032701	-1.228754	-0.570583
C	-4.945686	-1.516614	0.796010
C	-0.020275	-2.903609	1.523457
C	4.141468	2.395563	0.100574
H	-0.191282	2.895390	-1.137738
H	0.642314	2.410119	0.336897
H	-4.155025	-0.202813	-2.232558
H	-3.844599	-1.215122	2.615943
H	2.074894	-2.578792	1.174822
H	1.362689	-1.484412	2.368340
H	3.975355	1.665731	2.118972
H	4.676838	0.505892	0.991165
H	-5.843408	-1.642204	-1.154686
H	-5.688969	-2.153300	1.256184
H	0.164432	-3.651794	2.294314
H	-0.918781	-2.353682	1.803238
H	-0.206899	-3.427562	0.586301
H	4.186164	2.023210	-0.922784
H	3.362000	3.155093	0.163271
H	5.095667	2.876595	0.316770

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	1.826425
S1	P3	2.079987
S2	P3	1.923368
P3	O5	1.599936
P3	O4	1.597252
O4	C16	1.449112
O5	C17	1.442217
O6	C12	1.217208
N7	N8	1.344840
N7	C12	1.382813
N7	C10	1.440568
N8	N9	1.244772
N9	C13	1.382381
C10	H23	1.086223
C10	H22	1.088540
C11	C12	1.446899
C11	C13	1.395052
C11	C14	1.394857
C13	C15	1.396402
C14	H24	1.081458
C14	C18	1.378197
C15	C19	1.377657
C15	H25	1.081646
C16	C20	1.505519
C16	H27	1.090787
C16	H26	1.092458
C17	H28	1.088376
C17	C21	1.508749
C17	H29	1.091416
C18	C19	1.399290
C18	H30	1.081371
C19	H31	1.081480
C20	H32	1.090008
C20	H33	1.089959
C20	H34	1.089778
C21	H37	1.090242
C21	H35	1.089911
C21	H36	1.090132

Solvation input


CPCM Dielectric	-0.03533267Eh
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	-1994.76356857	Eh
Nuclear Repulsion	2286.31258192	Eh
Electronic Energy	-4281.07615049	Eh
One Electron Energy	-7289.73326681	Eh
Two Electron Energy	3008.65711632	Eh
Potential Energy	-3983.84880687	Eh
Kinetic Energy	1989.08523831	Eh
Virial Ratio	2.00285474
Dispersion correction	-0.020503785	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	2.67487	-4.17952	-1.50466
y	-3.04186	3.21282	0.17096
z	10.63688	-8.44372	2.19316
μ [Debye]			6.77434

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1994.76356857	Eh
Final Single Point Energy	-1994.78407235
CPCM Dielectric	-0.03533267	Eh
Nuclear Repulsion	2286.31258192	Eh
Dispersion correction	-0.020503785	Eh

Report data

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