Diazinon_CONF52_octanol

Title:	Diazinon_CONF52_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/385206
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_CONF52_octanol
S	-1.836378	-0.266936	-1.979458
P	-1.771051	0.256978	-0.138822
O	-0.537690	1.227642	0.325709
O	-2.979404	1.151856	0.380887
O	-1.672600	-0.865273	0.978869
N	1.066858	-0.325387	-0.162730
N	3.345369	0.184545	0.065942
C	2.683127	-2.026603	-0.741589
C	2.356645	-0.639926	-0.240002
C	1.702788	-3.063102	-0.195144
C	4.123725	-2.433925	-0.467101
C	0.766094	0.886330	0.233012
C	3.034236	1.417392	0.472231
C	1.715931	1.833870	0.570945
C	4.154577	2.340308	0.821532
C	-3.707586	2.065074	-0.462169
C	-2.411237	-2.101043	0.888438
C	-2.910234	3.297602	-0.811290
C	-1.902932	-3.031147	1.958336
H	2.545347	-1.989517	-1.830077
H	0.673500	-2.832642	-0.465241
H	1.762415	-3.130153	0.893081
H	1.937815	-4.048096	-0.600423
H	4.331779	-2.474551	0.603673
H	4.841794	-1.752278	-0.920002
H	4.309683	-3.427595	-0.876997
H	1.448584	2.829712	0.896685
H	4.097704	2.636233	1.870349
H	5.118526	1.866865	0.649089
H	4.105008	3.255419	0.229831
H	-4.036501	1.541745	-1.361972
H	-4.592340	2.326572	0.116245
H	-3.474540	-1.891780	1.022782
H	-2.273955	-2.535674	-0.103581
H	-3.553905	3.988052	-1.357515
H	-2.550526	3.812341	0.079630
H	-2.058467	3.069698	-1.453151
H	-2.452918	-3.970733	1.901689
H	-0.844290	-3.255466	1.824229
H	-2.049386	-2.618265	2.956657

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	1.914861
P2	O3	1.636813
P2	O4	1.590918
P2	O5	1.586938
O3	C12	1.350903
O4	C16	1.440472
O5	C17	1.442529
N6	C12	1.309706
N6	C9	1.329833
N7	C9	1.323227
N7	C13	1.334836
C8	C9	1.510316
C8	H20	1.097800
C8	C11	1.522031
C8	C10	1.527742
C10	H23	1.090735
C10	H22	1.091918
C10	H21	1.088806
C11	H24	1.091556
C11	H26	1.090860
C11	H25	1.088754
C12	C14	1.383554
C13	C14	1.386047
C13	C15	1.492967
C14	H27	1.081334
C15	H29	1.087696
C15	H28	1.091248
C15	H30	1.090869
C16	H32	1.088914
C16	C18	1.508901
C16	H31	1.091652
C17	H33	1.091995
C17	H34	1.091720
C17	C19	1.506038
C18	H37	1.090611
C18	H35	1.090594
C18	H36	1.089993
C19	H39	1.090425
C19	H40	1.090213
C19	H38	1.090191

Solvation input


CPCM Dielectric	-0.01993362Eh
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	-1544.89495272	Eh
Nuclear Repulsion	1889.76186536	Eh
Electronic Energy	-3434.65681808	Eh
One Electron Energy	-5877.89074814	Eh
Two Electron Energy	2443.23393006	Eh
Potential Energy	-3084.74897970	Eh
Kinetic Energy	1539.85402698	Eh
Virial Ratio	2.00327364
Dispersion correction	-0.018692963	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	9.17602	-9.70193	-0.52591
y	-7.99069	8.75619	0.76550
z	4.87631	-3.94370	0.93261
μ [Debye]			3.34546

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1544.89495272	Eh
Final Single Point Energy	-1544.91364568
CPCM Dielectric	-0.01993362	Eh
Nuclear Repulsion	1889.76186536	Eh
Dispersion correction	-0.018692963	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License