Azinphos-ethyl_CONF442_octanol

Title:	Azinphos-ethyl_CONF442_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/387441
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_CONF442_octanol
S	1.517386	1.510738	-1.483519
S	3.593136	0.762468	0.938582
P	2.000716	0.174983	0.035864
O	2.020198	-1.293829	-0.593203
O	0.647325	0.124414	0.882461
O	-1.085768	-1.583213	-1.302482
N	-1.088902	0.688782	-1.451401
N	-1.552893	1.909377	-1.130007
N	-2.466974	2.050914	-0.299050
C	0.073889	0.739487	-2.301188
C	-2.598358	-0.346987	0.039744
C	-1.542848	-0.517724	-0.940495
C	-3.013399	0.950530	0.334587
C	-3.160045	-1.433540	0.708155
C	-3.998013	1.171050	1.299089
C	3.170459	-1.844440	-1.265633
C	0.503151	-0.815628	1.974721
C	-4.128952	-1.209079	1.663851
C	-4.546570	0.092573	1.958577
C	3.620023	-3.090636	-0.547790
C	-0.352234	-0.188295	3.043230
H	0.314636	-0.255521	-2.658861
H	-0.125401	1.375205	-3.162789
H	-2.832318	-2.439051	0.481050
H	-4.309819	2.184229	1.516153
H	2.861481	-2.064617	-2.287386
H	3.976974	-1.109839	-1.309410
H	0.046127	-1.724254	1.580476
H	1.484111	-1.078859	2.378875
H	-4.569200	-2.045032	2.190590
H	-5.306798	0.253291	2.711301
H	4.454989	-3.537170	-1.088456
H	3.955776	-2.866835	0.465000
H	2.821766	-3.831520	-0.496603
H	0.122607	0.697660	3.465148
H	-1.336837	0.089436	2.665475
H	-0.496928	-0.907547	3.849783

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	2.079994
S1	C10	1.829507
S2	P3	1.922457
P3	O5	1.597170
P3	O4	1.597972
O4	C16	1.441678
O5	C17	1.448274
O6	C12	1.214588
N7	N8	1.344780
N7	C12	1.386632
N7	C10	1.441108
N8	N9	1.243409
N9	C13	1.382361
C10	H23	1.089133
C10	H22	1.084403
C11	C14	1.393866
C11	C12	1.450559
C11	C13	1.393823
C13	C15	1.395836
C14	C18	1.379318
C14	H24	1.081681
C15	C19	1.378025
C15	H25	1.082068
C16	H27	1.091797
C16	H26	1.089919
C16	C20	1.506788
C17	H29	1.093121
C17	H28	1.090826
C17	C21	1.505637
C18	H30	1.081707
C18	C19	1.398416
C19	H31	1.081837
C20	H33	1.090211
C20	H34	1.090295
C20	H32	1.090358
C21	H36	1.090540
C21	H37	1.090315
C21	H35	1.090140

Solvation input


CPCM Dielectric	-0.03059092Eh
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	-1994.76903580	Eh
Nuclear Repulsion	2326.18177006	Eh
Electronic Energy	-4320.95080586	Eh
One Electron Energy	-7369.17957100	Eh
Two Electron Energy	3048.22876514	Eh
Potential Energy	-3983.84619943	Eh
Kinetic Energy	1989.07716363	Eh
Virial Ratio	2.00286156
Dispersion correction	-0.022484068	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-0.48606	-1.45256	-1.93862
y	-16.59400	14.69101	-1.90299
z	9.24301	-8.92605	0.31696
μ [Debye]			6.95174

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1994.7690358	Eh
Final Single Point Energy	-1994.79151987
CPCM Dielectric	-0.03059092	Eh
Nuclear Repulsion	2326.18177006	Eh
Dispersion correction	-0.022484068	Eh

Report data

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