Azinphos-ethyl_CONF12_octanol

Title:	Azinphos-ethyl_CONF12_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/387487
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_CONF12_octanol
S	1.004129	-1.738675	-0.479549
S	2.893204	0.815811	-1.746543
P	2.189916	-0.044185	-0.171281
O	3.257510	-0.638101	0.861709
O	1.248241	0.837462	0.768482
O	-2.287113	-2.273360	-0.479966
N	-1.259376	-0.360618	-1.121321
N	-1.118627	0.974996	-1.157900
N	-1.973356	1.720742	-0.645042
C	-0.167674	-1.088440	-1.713823
C	-3.295224	-0.189167	0.062045
C	-2.285183	-1.059261	-0.506134
C	-3.088550	1.187830	-0.026157
C	-4.436444	-0.692194	0.686016
C	-4.023475	2.072360	0.516351
C	4.576090	-1.070223	0.469468
C	1.394893	2.267559	0.883678
C	-5.358346	0.187289	1.212257
C	-5.149270	1.568077	1.129317
C	4.566180	-2.385911	-0.269190
C	2.650664	2.662388	1.621508
H	-0.543718	-1.949646	-2.261343
H	0.350395	-0.434768	-2.413460
H	-4.593298	-1.760550	0.750680
H	-3.850010	3.138018	0.445437
H	5.049407	-0.288928	-0.128070
H	5.126035	-1.155225	1.405361
H	1.364484	2.714618	-0.111753
H	0.505942	2.590176	1.423203
H	-6.249918	-0.191183	1.693884
H	-5.880775	2.245407	1.549599
H	5.596918	-2.698305	-0.442304
H	4.073982	-3.170045	0.306568
H	4.080617	-2.308131	-1.242424
H	2.717164	2.172965	2.593308
H	3.551299	2.432336	1.050762
H	2.637630	3.739785	1.790792

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	2.091032
S1	C10	1.821911
S2	P3	1.927604
P3	O5	1.595997
P3	O4	1.599863
O4	C16	1.441955
O5	C17	1.442205
O6	C12	1.214383
N7	C12	1.385221
N7	C10	1.439652
N7	N8	1.343508
N8	N9	1.244878
N9	C13	1.382270
C10	H23	1.088657
C10	H22	1.087595
C11	C13	1.395211
C11	C12	1.449163
C11	C14	1.394546
C13	C15	1.396708
C14	H24	1.081744
C14	C18	1.378522
C15	C19	1.377477
C15	H25	1.082010
C16	H26	1.091560
C16	H27	1.088834
C16	C20	1.508890
C17	H29	1.088762
C17	H28	1.091636
C17	C21	1.509054
C18	C19	1.398988
C18	H30	1.081714
C19	H31	1.081902
C20	H32	1.090862
C20	H34	1.090415
C20	H33	1.090240
C21	H36	1.090788
C21	H35	1.090116
C21	H37	1.090693

Solvation input


CPCM Dielectric	-0.02689139Eh
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	-1994.76969804	Eh
Nuclear Repulsion	2255.57279561	Eh
Electronic Energy	-4250.34249365	Eh
One Electron Energy	-7228.49268069	Eh
Two Electron Energy	2978.15018703	Eh
Potential Energy	-3983.85575908	Eh
Kinetic Energy	1989.08606104	Eh
Virial Ratio	2.00285741
Dispersion correction	-0.019126397	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	10.77613	-11.71664	-0.94052
y	4.18759	-3.43260	0.75500
z	8.02883	-6.90966	1.11917
μ [Debye]			4.18212

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1994.76969804	Eh
Final Single Point Energy	-1994.78882444
CPCM Dielectric	-0.02689139	Eh
Nuclear Repulsion	2255.57279561	Eh
Dispersion correction	-0.019126397	Eh

Report data

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