Diazinon_CONF4_octanol

Title:	Diazinon_CONF4_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/385208
Program:	Orca 5.0.4 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C12H21N2O3PS
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

40
Diazinon_CONF4_octanol
S	-1.321936	-2.093258	0.690472
P	-1.497458	-0.187986	0.809867
O	-0.203089	0.631176	1.393091
O	-1.916189	0.601816	-0.503257
O	-2.482428	0.390750	1.914174
N	1.073360	0.194997	-0.449596
N	3.360772	0.730062	-0.476322
C	2.347454	-0.353477	-2.417653
C	2.269545	0.239655	-1.035279
C	2.226593	-1.876755	-2.319379
C	3.601144	0.047835	-3.178653
C	0.989295	0.668846	0.769603
C	3.267710	1.218466	0.764410
C	2.065979	1.211349	1.451062
C	4.509042	1.753003	1.397154
C	-1.816308	0.067831	-1.838875
C	-3.686539	-0.286786	2.321174
C	-3.164752	-0.400736	-2.322964
C	-4.813329	-0.096400	1.336829
H	1.472439	0.013383	-2.963885
H	1.312386	-2.180528	-1.808798
H	3.072579	-2.303925	-1.777119
H	2.212229	-2.320429	-3.315938
H	3.698654	1.130503	-3.265746
H	3.565007	-0.361150	-4.189472
H	4.504329	-0.330624	-2.699621
H	1.972215	1.601433	2.455116
H	4.868819	1.065453	2.165596
H	5.299473	1.879378	0.660503
H	4.323538	2.709527	1.886056
H	-1.436126	0.883706	-2.453160
H	-1.087037	-0.741038	-1.869563
H	-3.473595	-1.346292	2.478494
H	-3.935513	0.149783	3.287220
H	-3.907191	0.397158	-2.289432
H	-3.076629	-0.730024	-3.359289
H	-3.528860	-1.244770	-1.736479
H	-4.626492	-0.609203	0.392708
H	-5.727349	-0.513523	1.761260
H	-4.991615	0.959363	1.131007

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	P2	1.917061
P2	O5	1.588897
P2	O3	1.639075
P2	O4	1.588527
O3	C12	1.346082
O4	C16	1.441871
O5	C17	1.440343
N6	C9	1.332621
N6	C12	1.310743
N7	C9	1.320495
N7	C13	1.336643
C8	C9	1.506265
C8	C10	1.531222
C8	H20	1.094809
C8	C11	1.520497
C10	H21	1.090296
C10	H22	1.091885
C10	H23	1.090955
C11	H26	1.090159
C11	H25	1.091022
C11	H24	1.090534
C12	C14	1.384899
C13	C15	1.492314
C13	C14	1.384088
C14	H27	1.081241
C15	H30	1.090126
C15	H28	1.092093
C15	H29	1.087845
C16	H31	1.089741
C16	C18	1.507381
C16	H32	1.089517
C17	C19	1.508256
C17	H33	1.092084
C17	H34	1.088956
C18	H36	1.090947
C18	H37	1.090382
C18	H35	1.090401
C19	H40	1.090314
C19	H39	1.090672
C19	H38	1.090523

Solvation input


CPCM Dielectric	-0.01859851Eh
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	-1544.89551717	Eh
Nuclear Repulsion	1892.71231140	Eh
Electronic Energy	-3437.60782857	Eh
One Electron Energy	-5883.45795699	Eh
Two Electron Energy	2445.85012842	Eh
Potential Energy	-3084.75468281	Eh
Kinetic Energy	1539.85916565	Eh
Virial Ratio	2.00327066
Dispersion correction	-0.019491961	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	2.19138	-2.72087	-0.52949
y	-0.92520	1.76816	0.84296
z	-15.41679	15.28084	-0.13596
μ [Debye]			2.55375

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1544.89551717	Eh
Final Single Point Energy	-1544.91500913
CPCM Dielectric	-0.01859851	Eh
Nuclear Repulsion	1892.7123114	Eh
Dispersion correction	-0.019491961	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License