Diazinon_CONF1_octanol

Title:	Diazinon_CONF1_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/385229
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_CONF1_octanol
S	-1.717408	-0.515254	-1.741587
P	-1.628231	0.145611	0.054192
O	-0.435917	1.218770	0.387005
O	-2.865171	1.010674	0.551873
O	-1.450076	-0.874478	1.255036
N	1.231766	-0.299384	-0.002077
N	3.486919	0.366481	0.012057
C	2.928861	-1.951841	-0.468723
C	2.533425	-0.540879	-0.128219
C	2.354865	-2.353026	-1.826494
C	2.483313	-2.922013	0.622842
C	0.878164	0.934272	0.265363
C	3.120516	1.618557	0.299748
C	1.785928	1.965349	0.435280
C	4.197005	2.640045	0.459960
C	-3.686775	1.805447	-0.322769
C	-1.800448	-2.267533	1.155713
C	-2.999836	3.069086	-0.776253
C	-3.291449	-2.485628	1.221971
H	4.019093	-1.969061	-0.529642
H	1.264038	-2.346591	-1.812679
H	2.680909	-3.359441	-2.092701
H	2.684333	-1.679802	-2.619579
H	2.901261	-2.658033	1.595319
H	2.815235	-3.933885	0.386378
H	1.396593	-2.942111	0.717398
H	1.472862	2.975407	0.660952
H	4.096677	3.168518	1.408611
H	5.181122	2.178645	0.418603
H	4.135701	3.389800	-0.330857
H	-3.999074	1.199351	-1.175329
H	-4.572712	2.034964	0.267091
H	-1.381083	-2.683738	0.237954
H	-1.299292	-2.740598	1.998381
H	-2.657650	3.667205	0.068135
H	-2.150548	2.863784	-1.428583
H	-3.710608	3.670094	-1.344412
H	-3.804578	-2.066483	0.355966
H	-3.492688	-3.557499	1.235922
H	-3.720337	-2.053407	2.125931

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	1.915598
P2	O5	1.585669
P2	O3	1.638306
P2	O4	1.589352
O3	C12	1.350017
O4	C16	1.439339
O5	C17	1.439871
N6	C9	1.329868
N6	C12	1.310903
N7	C13	1.335931
N7	C9	1.323681
C8	C11	1.526847
C8	H20	1.092068
C8	C10	1.527731
C8	C9	1.504369
C10	H23	1.091221
C10	H22	1.090890
C10	H21	1.090933
C11	H25	1.090859
C11	H26	1.091011
C11	H24	1.090907
C12	C14	1.384206
C13	C14	1.385554
C13	C15	1.492627
C14	H27	1.081275
C15	H29	1.087698
C15	H28	1.090545
C15	H30	1.091459
C16	H32	1.088805
C16	C18	1.508084
C16	H31	1.091669
C17	C19	1.508323
C17	H33	1.091501
C17	H34	1.088594
C18	H36	1.090401
C18	H37	1.090510
C18	H35	1.089876
C19	H40	1.089910
C19	H39	1.090687
C19	H38	1.090389

Solvation input


CPCM Dielectric	-0.01956729Eh
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	-1544.89627515	Eh
Nuclear Repulsion	1904.43576407	Eh
Electronic Energy	-3449.33203921	Eh
One Electron Energy	-5907.15435284	Eh
Two Electron Energy	2457.82231363	Eh
Potential Energy	-3084.76347445	Eh
Kinetic Energy	1539.86719930	Eh
Virial Ratio	2.00326592
Dispersion correction	-0.019268970	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	3.91016	-4.37630	-0.46614
y	-6.38143	7.10898	0.72755
z	0.63274	0.13918	0.77192
μ [Debye]			2.94506

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1544.89627515	Eh
Final Single Point Energy	-1544.91554412
CPCM Dielectric	-0.01956729	Eh
Nuclear Repulsion	1904.43576407	Eh
Dispersion correction	-0.019268970	Eh

Report data

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