Azinphos-ethyl_CONF280_octanol

Title:	Azinphos-ethyl_CONF280_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/387469
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_CONF280_octanol
S	1.561418	1.722427	-1.358019
S	3.910751	0.504888	0.595155
P	2.221045	0.100495	-0.227990
O	2.159534	-1.103416	-1.267454
O	1.027170	-0.277294	0.774301
O	-1.043100	-1.358383	-1.499518
N	-1.056420	0.901297	-1.231745
N	-1.520491	2.040806	-0.689037
N	-2.412056	2.023062	0.178131
C	0.028781	1.120987	-2.155221
C	-2.521967	-0.399045	0.086723
C	-1.492805	-0.381665	-0.935520
C	-2.937939	0.821814	0.616589
C	-3.063507	-1.592416	0.563342
C	-3.898664	0.858253	1.628684
C	2.752161	-2.396039	-0.996518
C	0.738535	0.527639	1.933978
C	-4.008914	-1.550038	1.566490
C	-4.424437	-0.325327	2.099146
C	1.841563	-3.298310	-0.200964
C	-0.101470	-0.280633	2.887569
H	0.217609	0.217647	-2.725456
H	-0.243446	1.912941	-2.851461
H	-2.737249	-2.539663	0.155712
H	-4.209998	1.813141	2.031250
H	2.953035	-2.818031	-1.979847
H	3.710235	-2.255983	-0.491159
H	1.673795	0.829813	2.411078
H	0.217213	1.433786	1.616884
H	-4.430992	-2.470226	1.947484
H	-5.164614	-0.308426	2.888103
H	0.870203	-3.416297	-0.680409
H	2.302474	-4.285043	-0.137526
H	1.689113	-2.942494	0.817355
H	-0.329302	0.330324	3.761529
H	-1.047139	-0.589510	2.442943
H	0.429043	-1.169541	3.230039

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	2.083923
S1	C10	1.829272
S2	P3	1.922552
P3	O5	1.603948
P3	O4	1.591751
O4	C16	1.447580
O5	C17	1.440860
O6	C12	1.214210
N7	N8	1.344758
N7	C12	1.387145
N7	C10	1.441781
N8	N9	1.243858
N9	C13	1.382677
C10	H22	1.084826
C10	H23	1.089059
C11	C14	1.394477
C11	C12	1.450675
C11	C13	1.394377
C13	C15	1.395943
C14	C18	1.379093
C14	H24	1.081611
C15	H25	1.082035
C15	C19	1.377909
C16	H27	1.092204
C16	H26	1.088744
C16	C20	1.508704
C17	C21	1.506070
C17	H28	1.092541
C17	H29	1.092441
C18	C19	1.398678
C18	H30	1.081690
C19	H31	1.081943
C20	H33	1.090919
C20	H34	1.089413
C20	H32	1.089646
C21	H37	1.090361
C21	H35	1.090404
C21	H36	1.089673

Solvation input


CPCM Dielectric	-0.02937793Eh
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	-1994.76906521	Eh
Nuclear Repulsion	2336.72774107	Eh
Electronic Energy	-4331.49680628	Eh
One Electron Energy	-7390.08446062	Eh
Two Electron Energy	3058.58765434	Eh
Potential Energy	-3983.83418779	Eh
Kinetic Energy	1989.06512258	Eh
Virial Ratio	2.00286765
Dispersion correction	-0.023156313	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-5.95507	3.35729	-2.59778
y	-15.46258	14.12572	-1.33686
z	11.44813	-10.48160	0.96654
μ [Debye]			7.82191

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1994.76906521	Eh
Final Single Point Energy	-1994.79222153
CPCM Dielectric	-0.02937793	Eh
Nuclear Repulsion	2336.72774107	Eh
Dispersion correction	-0.023156313	Eh

Report data

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