Azinphos-ethyl_CONF151_octanol

Title:	Azinphos-ethyl_CONF151_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/387484
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_CONF151_octanol
S	1.371051	1.099396	-1.802388
S	3.422184	-1.319726	-0.866361
P	1.909153	-0.265962	-0.320558
O	0.527060	-1.032044	-0.091373
O	2.048310	0.558933	1.043105
O	-1.811033	0.904767	-2.353763
N	-0.933836	1.470851	-0.345214
N	-0.890852	1.446382	0.998743
N	-1.693433	0.755772	1.651075
C	0.161462	2.181773	-0.948399
C	-2.761413	-0.026066	-0.382490
C	-1.838810	0.792212	-1.146155
C	-2.637358	-0.020829	1.007091
C	-3.723675	-0.825511	-0.998000
C	-3.472755	-0.819402	1.790454
C	0.431267	-2.310412	0.569472
C	3.304837	1.068392	1.527976
C	-4.542572	-1.614647	-0.218619
C	-4.415170	-1.612454	1.174470
C	0.660759	-2.230384	2.059013
C	3.798480	2.261711	0.746935
H	-0.192086	2.862953	-1.720819
H	0.654599	2.760736	-0.173058
H	-3.817832	-0.828234	-2.075722
H	-3.362169	-0.804464	2.866898
H	-0.579912	-2.650801	0.352646
H	1.127294	-3.008976	0.100269
H	3.109509	1.338482	2.564679
H	4.043593	0.264129	1.524068
H	-5.288463	-2.242144	-0.686722
H	-5.063281	-2.239119	1.772327
H	1.696652	-2.002590	2.307966
H	0.014413	-1.488359	2.528034
H	0.425379	-3.200367	2.497826
H	4.064738	2.003257	-0.277724
H	3.061128	3.064712	0.726327
H	4.695990	2.648272	1.231167

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	1.834105
S1	P3	2.085564
S2	P3	1.922910
P3	O5	1.599810
P3	O4	1.596743
O4	C16	1.442261
O5	C17	1.439968
O6	C12	1.213160
N7	C10	1.438374
N7	N8	1.344867
N7	C12	1.386014
N8	N9	1.243630
N9	C13	1.381600
C10	H23	1.086064
C10	H22	1.088869
C11	C12	1.450503
C11	C13	1.395117
C11	C14	1.394243
C13	C15	1.396161
C14	H24	1.081831
C14	C18	1.378681
C15	H25	1.082213
C15	C19	1.377140
C16	C20	1.509239
C16	H27	1.092061
C16	H26	1.088743
C17	C21	1.509211
C17	H28	1.088970
C17	H29	1.092069
C18	H30	1.081308
C18	C19	1.398904
C19	H31	1.081753
C20	H32	1.089469
C20	H34	1.090334
C20	H33	1.090112
C21	H37	1.090612
C21	H36	1.090378
C21	H35	1.089779

Solvation input


CPCM Dielectric	-0.02973798Eh
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	-1994.76635186	Eh
Nuclear Repulsion	2345.31378485	Eh
Electronic Energy	-4340.08013672	Eh
One Electron Energy	-7407.60538310	Eh
Two Electron Energy	3067.52524638	Eh
Potential Energy	-3983.86001466	Eh
Kinetic Energy	1989.09366280	Eh
Virial Ratio	2.00285190
Dispersion correction	-0.022769110	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	2.46146	-4.06694	-1.60547
y	-3.09950	3.00315	-0.09636
z	13.45565	-11.45161	2.00403
μ [Debye]			6.53147

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1994.76635186	Eh
Final Single Point Energy	-1994.78912097
CPCM Dielectric	-0.02973798	Eh
Nuclear Repulsion	2345.31378485	Eh
Dispersion correction	-0.022769110	Eh

Report data

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