Diazinon_CONF2_octanol

Title:	Diazinon_CONF2_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/385216
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_CONF2_octanol
S	-1.472766	-1.993768	0.223515
P	-1.578921	-0.085675	0.365163
O	-0.342498	0.677052	1.126498
O	-1.688836	0.787497	-0.953502
O	-2.775424	0.488352	1.239588
N	1.180713	0.058569	-0.460764
N	3.470038	0.507812	-0.172557
C	2.723580	-0.674532	-2.164551
C	2.453373	0.009882	-0.852273
C	2.056240	0.075436	-3.315494
C	2.257788	-2.128694	-2.116020
C	0.933654	0.626642	0.691407
C	3.208370	1.101836	0.998960
C	1.919236	1.184998	1.492072
C	4.370846	1.653311	1.752317
C	-2.177549	0.263632	-2.201949
C	-3.378120	-0.228680	2.333884
C	-3.673932	0.069978	-2.192678
C	-2.520697	-0.223782	3.575347
H	3.804941	-0.655476	-2.315999
H	0.970381	0.086145	-3.207737
H	2.290481	-0.407491	-4.265468
H	2.398193	1.109614	-3.379061
H	2.754236	-2.685819	-1.319759
H	2.483857	-2.630120	-3.058347
H	1.181246	-2.196775	-1.952205
H	1.691285	1.654689	2.438581
H	4.057585	2.205279	2.636287
H	5.031448	0.844719	2.070713
H	4.959576	2.316079	1.117282
H	-1.885119	1.003690	-2.945055
H	-1.659618	-0.669298	-2.433124
H	-4.322737	0.282738	2.511805
H	-3.603859	-1.248942	2.017680
H	-3.999996	-0.224905	-3.190777
H	-3.980435	-0.716206	-1.501625
H	-4.195648	0.990142	-1.928485
H	-3.074748	-0.699101	4.385990
H	-1.596087	-0.785940	3.438748
H	-2.271843	0.789690	3.890417

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	1.916286
P2	O4	1.585367
P2	O3	1.640160
P2	O5	1.589259
O3	C12	1.349225
O4	C16	1.439408
O5	C17	1.440438
N6	C9	1.332409
N6	C12	1.308145
N7	C13	1.339323
N7	C9	1.320438
C8	C10	1.527241
C8	C11	1.527712
C8	H20	1.092081
C8	C9	1.504496
C10	H21	1.091245
C10	H23	1.091099
C10	H22	1.091118
C11	H26	1.091061
C11	H24	1.091275
C11	H25	1.091107
C12	C14	1.387155
C13	C14	1.382730
C13	C15	1.490980
C14	H27	1.080949
C15	H29	1.091601
C15	H28	1.088211
C15	H30	1.090474
C16	C18	1.508890
C16	H31	1.088764
C16	H32	1.091812
C17	H34	1.091731
C17	C19	1.508784
C17	H33	1.088809
C18	H37	1.090269
C18	H35	1.090631
C18	H36	1.090680
C19	H39	1.090681
C19	H38	1.090891
C19	H40	1.090102

Solvation input


CPCM Dielectric	-0.01956540Eh
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	-1544.89676232	Eh
Nuclear Repulsion	1905.56067333	Eh
Electronic Energy	-3450.45743565	Eh
One Electron Energy	-5909.39326809	Eh
Two Electron Energy	2458.93583244	Eh
Potential Energy	-3084.75645029	Eh
Kinetic Energy	1539.85968797	Eh
Virial Ratio	2.00327113
Dispersion correction	-0.019286345	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	2.91422	-3.41905	-0.50484
y	-0.85818	1.72041	0.86224
z	-6.94447	7.45426	0.50979
μ [Debye]			2.85112

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1544.89676232	Eh
Final Single Point Energy	-1544.91604866
CPCM Dielectric	-0.0195654	Eh
Nuclear Repulsion	1905.56067333	Eh
Dispersion correction	-0.019286345	Eh

Report data

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