Azinphos-ethyl_CONF339_octanol

Title:	Azinphos-ethyl_CONF339_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/387457
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_CONF339_octanol
S	1.148516	-0.958698	-1.675032
S	2.766097	1.978434	-0.926242
P	2.239967	0.228045	-0.333230
O	3.501190	-0.703324	-0.036485
O	1.299938	0.174863	0.962537
O	-2.204340	-1.537632	-1.946437
N	-1.200636	0.368299	-1.241721
N	-1.064641	1.421429	-0.417265
N	-1.895990	1.639049	0.482358
C	-0.130892	0.230603	-2.194112
C	-3.185506	-0.316039	-0.157921
C	-2.199298	-0.591888	-1.185308
C	-2.983913	0.803326	0.650349
C	-4.302712	-1.129087	0.034399
C	-3.896340	1.113338	1.660861
C	3.396349	-2.048476	0.483455
C	1.402718	1.149048	2.020981
C	-5.203126	-0.812737	1.029855
C	-4.998291	0.307273	1.843021
C	4.646732	-2.354010	1.266031
C	2.673393	1.005124	2.824023
H	-0.515182	-0.138972	-3.141791
H	0.320136	1.207374	-2.358938
H	-4.458875	-1.994975	-0.595084
H	-3.723609	1.983456	2.280463
H	2.513542	-2.148656	1.117290
H	3.290910	-2.736064	-0.358162
H	1.316978	2.151379	1.597266
H	0.527471	0.972287	2.644311
H	-6.074764	-1.434584	1.184276
H	-5.712800	0.541993	2.620843
H	4.591066	-3.376716	1.639804
H	5.538839	-2.274084	0.644465
H	4.756021	-1.688948	2.122902
H	2.655502	1.724825	3.643192
H	2.766676	0.009327	3.257877
H	3.562773	1.214840	2.228956

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	2.097631
S1	C10	1.822297
S2	P3	1.921546
P3	O5	1.601716
P3	O4	1.595678
O4	C16	1.445947
O5	C17	1.442187
O6	C12	1.213991
N7	N8	1.344360
N7	C12	1.386531
N7	C10	1.438875
N8	N9	1.244115
N9	C13	1.382111
C10	H22	1.087364
C10	H23	1.088428
C11	C14	1.395057
C11	C12	1.450594
C11	C13	1.395320
C13	C15	1.396340
C14	H24	1.081849
C14	C18	1.379041
C15	C19	1.377396
C15	H25	1.082057
C16	H27	1.091885
C16	C20	1.506398
C16	H26	1.091389
C17	H29	1.088964
C17	C21	1.510035
C17	H28	1.091583
C18	C19	1.399149
C18	H30	1.081801
C19	H31	1.081954
C20	H33	1.090224
C20	H34	1.090174
C20	H32	1.090290
C21	H36	1.090203
C21	H37	1.090451
C21	H35	1.090563

Solvation input


CPCM Dielectric	-0.02971467Eh
Parameters:
Epsilon	9.8629
Refrac	1.4295
Epsilon function type	CPCM
Radii (Å):
S	2.4900
P	2.1200
O	1.6280
N	1.8900
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-1994.76909496	Eh
Nuclear Repulsion	2257.93156492	Eh
Electronic Energy	-4252.70065988	Eh
One Electron Energy	-7232.81042293	Eh
Two Electron Energy	2980.10976305	Eh
Potential Energy	-3983.84090981	Eh
Kinetic Energy	1989.07181484	Eh
Virial Ratio	2.00286429
Dispersion correction	-0.019428632	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	8.06062	-9.82567	-1.76506
y	-6.55492	5.45318	-1.10174
z	18.07916	-15.84827	2.23089
μ [Debye]			7.75399

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1994.76909496	Eh
Final Single Point Energy	-1994.78852359
CPCM Dielectric	-0.02971467	Eh
Nuclear Repulsion	2257.93156492	Eh
Dispersion correction	-0.019428632	Eh

Report data

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