Diazinon_CONF97_octanol

Title:	Diazinon_CONF97_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/385196
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_CONF97_octanol
S	-1.149330	-2.298234	0.922396
P	-1.445845	-0.422007	0.702219
O	-0.253098	0.594586	1.171515
O	-1.747659	0.128056	-0.760558
O	-2.602445	0.108015	1.650202
N	1.230671	-0.087200	-0.434391
N	3.486307	0.559865	-0.328567
C	2.772445	-0.823701	-2.176819
C	2.471434	-0.075671	-0.901887
C	3.266488	0.149856	-3.249150
C	1.598359	-1.645085	-2.687675
C	1.001574	0.587330	0.670056
C	3.248260	1.243590	0.787502
C	1.977229	1.291185	1.346515
C	4.390397	1.958965	1.429828
C	-2.367106	-0.683139	-1.777665
C	-3.024646	1.488997	1.719453
C	-3.843121	-0.876704	-1.533355
C	-4.504561	1.519613	1.998663
H	3.598873	-1.504412	-1.944819
H	2.486523	0.863497	-3.522323
H	3.548313	-0.394249	-4.151641
H	4.137911	0.711493	-2.914496
H	1.242163	-2.361375	-1.947599
H	1.898758	-2.208751	-3.572071
H	0.756306	-1.011923	-2.971837
H	1.768191	1.839664	2.254616
H	4.565403	1.581027	2.438364
H	5.302938	1.835132	0.851034
H	4.178243	3.025175	1.521976
H	-2.193100	-0.143793	-2.707369
H	-1.848185	-1.641540	-1.841257
H	-2.463603	1.972089	2.520713
H	-2.801992	2.011717	0.787447
H	-4.272652	-1.421978	-2.374713
H	-4.037546	-1.460096	-0.632385
H	-4.365283	0.077351	-1.453608
H	-4.749495	1.004096	2.927713
H	-4.828320	2.556092	2.098198
H	-5.074098	1.066352	1.186792

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	1.912231
P2	O5	1.586606
P2	O4	1.591659
P2	O3	1.635954
O3	C12	1.351190
O4	C16	1.440923
O5	C17	1.445739
N6	C12	1.314260
N6	C9	1.325963
N7	C13	1.330322
N7	C9	1.327618
C8	C9	1.508512
C8	H20	1.095525
C8	C10	1.530289
C8	C11	1.521224
C10	H22	1.090855
C10	H23	1.089407
C10	H21	1.091903
C11	H25	1.090924
C11	H24	1.089798
C11	H26	1.091190
C12	C14	1.380185
C13	C14	1.389345
C13	C15	1.492924
C14	H27	1.081283
C15	H28	1.091150
C15	H30	1.091011
C15	H29	1.087689
C16	C18	1.508567
C16	H31	1.088817
C16	H32	1.091721
C17	C19	1.506335
C17	H33	1.090947
C17	H34	1.091534
C18	H37	1.090520
C18	H36	1.090823
C18	H35	1.090735
C19	H39	1.090420
C19	H38	1.090360
C19	H40	1.090391

Solvation input


CPCM Dielectric	-0.02242476Eh
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	-1544.89615560	Eh
Nuclear Repulsion	1886.42434304	Eh
Electronic Energy	-3431.32049865	Eh
One Electron Energy	-5870.95969866	Eh
Two Electron Energy	2439.63920001	Eh
Potential Energy	-3084.73341082	Eh
Kinetic Energy	1539.83725521	Eh
Virial Ratio	2.00328535
Dispersion correction	-0.019175022	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-1.14898	0.51034	-0.63864
y	7.12252	-4.94053	2.18199
z	-13.70882	13.36985	-0.33897
μ [Debye]			5.84273

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1544.8961556	Eh
Final Single Point Energy	-1544.91533062
CPCM Dielectric	-0.02242476	Eh
Nuclear Repulsion	1886.42434304	Eh
Dispersion correction	-0.019175022	Eh

Report data

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