Azinphos-ethyl_CONF338_water

Title:	Azinphos-ethyl_CONF338_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/387415
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_CONF338_water
S	1.513871	2.119465	-0.043636
S	3.324347	-0.204003	1.400448
P	1.811670	0.079125	0.249125
O	1.838662	-0.591185	-1.201599
O	0.388686	-0.411137	0.778977
O	-1.569102	2.627234	0.719576
N	-0.933166	1.357332	-1.043777
N	-1.017897	0.273130	-1.840944
N	-1.834859	-0.632930	-1.600674
C	0.205367	2.191188	-1.328782
C	-2.637678	0.532727	0.369939
C	-1.707843	1.604180	0.076553
C	-2.647426	-0.569044	-0.484711
C	-3.461019	0.554963	1.495439
C	-3.479576	-1.657421	-0.219577
C	3.006625	-0.526044	-2.047655
C	0.206306	-1.623133	1.543617
C	-4.276561	-0.526434	1.755404
C	-4.283032	-1.632633	0.899576
C	3.761697	-1.830378	-2.001626
C	0.360142	-2.870384	0.709985
H	0.606935	1.891294	-2.291884
H	-0.076810	3.241393	-1.380560
H	-3.453314	1.408032	2.160198
H	-3.475159	-2.505263	-0.891237
H	2.632053	-0.319131	-3.049101
H	3.646709	0.309972	-1.756181
H	0.902556	-1.621698	2.384557
H	-0.803977	-1.541059	1.942098
H	-4.914663	-0.521226	2.628391
H	-4.925244	-2.474681	1.118744
H	3.120864	-2.669361	-2.273050
H	4.584050	-1.793323	-2.716467
H	4.181074	-2.014735	-1.013183
H	1.384177	-3.012189	0.363016
H	0.100748	-3.732534	1.324785
H	-0.305581	-2.864037	-0.153032

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	2.082638
S1	C10	1.835464
S2	P3	1.921952
P3	O5	1.595614
P3	O4	1.598325
O4	C16	1.443673
O5	C17	1.444601
O6	C12	1.216292
N7	C12	1.384268
N7	N8	1.348387
N7	C10	1.439723
N8	N9	1.243423
N9	C13	1.381926
C10	H22	1.085707
C10	H23	1.088685
C11	C14	1.394681
C11	C12	1.448682
C11	C13	1.394425
C13	C15	1.395469
C14	H24	1.081522
C14	C18	1.379170
C15	H25	1.081657
C15	C19	1.377919
C16	H26	1.089041
C16	H27	1.092514
C16	C20	1.507826
C17	H28	1.091763
C17	C21	1.508059
C17	H29	1.089126
C18	H30	1.081345
C18	C19	1.398628
C19	H31	1.081441
C20	H34	1.089442
C20	H33	1.090245
C20	H32	1.090060
C21	H36	1.090214
C21	H35	1.090479
C21	H37	1.089966

Solvation input


CPCM Dielectric	-0.03578205Eh
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	-1994.76011858	Eh
Nuclear Repulsion	2359.64959048	Eh
Electronic Energy	-4354.40970906	Eh
One Electron Energy	-7436.36207421	Eh
Two Electron Energy	3081.95236515	Eh
Potential Energy	-3983.85459878	Eh
Kinetic Energy	1989.09448020	Eh
Virial Ratio	2.00284835
Dispersion correction	-0.023350330	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	1.54880	-3.32703	-1.77824
y	-17.56362	15.87818	-1.68544
z	-3.61060	2.65125	-0.95935
μ [Debye]			6.68797

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1994.76011858	Eh
Final Single Point Energy	-1994.78346891
CPCM Dielectric	-0.03578205	Eh
Nuclear Repulsion	2359.64959048	Eh
Dispersion correction	-0.023350330	Eh

Report data

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