Diazinon_CONF103_octanol

Title:	Diazinon_CONF103_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/385228
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_CONF103_octanol
S	-3.202254	0.948506	-1.432674
P	-1.639599	0.148831	-0.663182
O	-0.324345	1.055362	-1.007237
O	-1.653218	-0.052994	0.915171
O	-1.193211	-1.272988	-1.207441
N	1.183387	-0.216148	0.165094
N	3.420954	0.468046	0.388012
C	2.683709	-1.612180	1.425067
C	2.425046	-0.374551	0.610612
C	2.423077	-2.865313	0.591327
C	1.821831	-1.609157	2.686499
C	0.930696	0.858647	-0.537380
C	3.159512	1.561907	-0.333823
C	1.889593	1.813489	-0.830624
C	4.285354	2.506943	-0.595842
C	-2.287091	0.871395	1.821625
C	-2.141865	-2.301302	-1.558685
C	-1.527130	2.167381	1.961201
C	-2.775845	-2.946281	-0.351782
H	3.736174	-1.593588	1.715675
H	1.378979	-2.921217	0.278686
H	2.645555	-3.760797	1.173517
H	3.044193	-2.892802	-0.305416
H	2.013799	-0.731820	3.306301
H	2.032565	-2.492259	3.291403
H	0.759247	-1.620134	2.438516
H	1.664498	2.697860	-1.410744
H	4.015017	3.526901	-0.321050
H	5.173470	2.218075	-0.038018
H	4.536497	2.518667	-1.658008
H	-3.314439	1.049275	1.497140
H	-2.322333	0.340544	2.771621
H	-2.898534	-1.882384	-2.224823
H	-1.560517	-3.026039	-2.125523
H	-0.490278	1.996490	2.251692
H	-1.543545	2.760496	1.046314
H	-1.996486	2.765329	2.743450
H	-2.025458	-3.318225	0.345174
H	-3.441800	-2.267044	0.180423
H	-3.373364	-3.795459	-0.683263

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	1.916635
P2	O3	1.634033
P2	O5	1.586521
P2	O4	1.591263
O3	C12	1.354470
O4	C16	1.441509
O5	C17	1.442479
N6	C12	1.308628
N6	C9	1.328644
N7	C9	1.323387
N7	C13	1.336387
C8	C9	1.503984
C8	H20	1.092008
C8	C11	1.527761
C8	C10	1.527545
C10	H22	1.091024
C10	H21	1.091334
C10	H23	1.091187
C11	H25	1.090957
C11	H24	1.091204
C11	H26	1.091192
C12	C14	1.384629
C13	C15	1.493073
C13	C14	1.386650
C14	H27	1.081351
C15	H30	1.091516
C15	H28	1.090370
C15	H29	1.087825
C16	C18	1.508841
C16	H32	1.088824
C16	H31	1.091960
C17	C19	1.508159
C17	H34	1.088354
C17	H33	1.091687
C18	H35	1.090253
C18	H37	1.090757
C18	H36	1.090446
C19	H39	1.090001
C19	H38	1.089574
C19	H40	1.089960

Solvation input


CPCM Dielectric	-0.02140208Eh
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	-1544.89530301	Eh
Nuclear Repulsion	1916.48415973	Eh
Electronic Energy	-3461.37946275	Eh
One Electron Energy	-5930.94494913	Eh
Two Electron Energy	2469.56548638	Eh
Potential Energy	-3084.73692394	Eh
Kinetic Energy	1539.84162093	Eh
Virial Ratio	2.00328195
Dispersion correction	-0.019817474	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	9.12382	-8.64444	0.47938
y	-9.97969	9.84178	-0.13791
z	14.40563	-13.55698	0.84865
μ [Debye]			2.50214

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1544.89530301	Eh
Final Single Point Energy	-1544.91512049
CPCM Dielectric	-0.02140208	Eh
Nuclear Repulsion	1916.48415973	Eh
Dispersion correction	-0.019817474	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License