Azinphos-ethyl_CONF341_octanol

Title:	Azinphos-ethyl_CONF341_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/387456
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_CONF341_octanol
S	1.289243	0.806438	1.335162
S	2.292951	1.715423	-1.799196
P	2.255058	0.326365	-0.474694
O	1.606687	-1.018205	-1.019036
O	3.651683	-0.184024	0.113427
O	-1.917587	0.667987	2.468474
N	-1.242405	0.975841	0.327416
N	-1.293531	0.737806	-0.994785
N	-2.194575	0.031755	-1.482051
C	-0.123108	1.785038	0.734384
C	-3.150564	-0.360307	0.714501
C	-2.090991	0.447581	1.286608
C	-3.157665	-0.535493	-0.669683
C	-4.131679	-0.960556	1.503219
C	-4.151563	-1.307195	-1.274987
C	1.484971	-2.224534	-0.228173
C	4.699225	0.740563	0.480273
C	-5.112365	-1.717849	0.898400
C	-5.121917	-1.890147	-0.489965
C	0.034788	-2.590633	-0.059355
C	5.796526	0.721307	-0.551554
H	0.189352	2.399693	-0.108073
H	-0.413318	2.439175	1.552910
H	-4.123439	-0.826489	2.576566
H	-4.143134	-1.434894	-2.349421
H	2.026951	-2.998153	-0.771300
H	1.966000	-2.110059	0.744594
H	4.297023	1.749167	0.602416
H	5.061991	0.411480	1.453585
H	-5.880919	-2.183568	1.500470
H	-5.897299	-2.488611	-0.949475
H	-0.492939	-1.867308	0.559699
H	-0.475891	-2.679560	-1.017249
H	-0.028923	-3.557211	0.442807
H	5.442258	1.082145	-1.517530
H	6.607683	1.373745	-0.225053
H	6.206215	-0.281052	-0.681516

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	1.820255
S1	P3	2.106857
S2	P3	1.919694
P3	O4	1.588887
P3	O5	1.599045
O4	C16	1.447587
O5	C17	1.444570
O6	C12	1.214683
N7	C10	1.439878
N7	N8	1.344429
N7	C12	1.385354
N8	N9	1.244113
N9	C13	1.381758
C10	H22	1.088653
C10	H23	1.087245
C11	C12	1.450064
C11	C13	1.395244
C11	C14	1.394619
C13	C15	1.396335
C14	H24	1.081719
C14	C18	1.378783
C15	C19	1.377563
C15	H25	1.082029
C16	H27	1.091224
C16	C20	1.505177
C16	H26	1.089594
C17	H29	1.089601
C17	H28	1.092688
C17	C21	1.506356
C18	C19	1.399048
C18	H30	1.081692
C19	H31	1.081908
C20	H34	1.091100
C20	H32	1.088542
C20	H33	1.089157
C21	H36	1.090988
C21	H35	1.090330
C21	H37	1.090623

Solvation input


CPCM Dielectric	-0.03101408Eh
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	-1994.76953548	Eh
Nuclear Repulsion	2264.92447332	Eh
Electronic Energy	-4259.69400880	Eh
One Electron Energy	-7246.82210880	Eh
Two Electron Energy	2987.12810000	Eh
Potential Energy	-3983.85101647	Eh
Kinetic Energy	1989.08148099	Eh
Virial Ratio	2.00285964
Dispersion correction	-0.020353853	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	7.53143	-8.49397	-0.96254
y	-10.69729	9.05197	-1.64532
z	2.34253	-1.20668	1.13584
μ [Debye]			5.64011

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1994.76953548	Eh
Final Single Point Energy	-1994.78988933
CPCM Dielectric	-0.03101408	Eh
Nuclear Repulsion	2264.92447332	Eh
Dispersion correction	-0.020353853	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License