Diazinon_CONF12_octanol

Title:	Diazinon_CONF12_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/385225
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_CONF12_octanol
S	-1.345148	-2.129394	0.769110
P	-1.501142	-0.221747	0.855676
O	-0.191809	0.602162	1.401005
O	-1.933092	0.547830	-0.465625
O	-2.460883	0.386605	1.966429
N	1.057740	0.094004	-0.442538
N	3.343194	0.636989	-0.523345
C	2.340854	-0.501564	-2.412345
C	2.241679	0.116791	-1.044141
C	3.293409	-1.694835	-2.389193
C	2.774668	0.531336	-3.449257
C	0.991792	0.620714	0.761091
C	3.268852	1.175704	0.692722
C	2.075443	1.190728	1.401204
C	4.511334	1.757707	1.280739
C	-1.855034	-0.010075	-1.793559
C	-3.679067	-0.254863	2.388453
C	-3.220018	-0.441480	-2.264683
C	-4.808717	-0.051138	1.409793
H	1.342042	-0.859377	-2.673156
H	4.307420	-1.387315	-2.130372
H	3.327741	-2.169629	-3.370855
H	2.975680	-2.450995	-1.669463
H	2.808856	0.077796	-4.440989
H	3.767675	0.924116	-3.227849
H	2.081131	1.372601	-3.496377
H	1.999909	1.619404	2.391023
H	4.776237	1.246485	2.207706
H	5.346410	1.674177	0.588765
H	4.367335	2.810538	1.528110
H	-1.449124	0.782082	-2.422300
H	-1.153459	-0.843526	-1.812546
H	-3.491657	-1.317000	2.559518
H	-3.911663	0.201271	3.349556
H	-3.148508	-0.783351	-3.298284
H	-3.606300	-1.268215	-1.667691
H	-3.937824	0.378864	-2.235112
H	-4.642346	-0.580782	0.471297
H	-5.728185	-0.441775	1.847786
H	-4.965652	1.005508	1.191575

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	1.915971
P2	O5	1.589015
P2	O3	1.640293
P2	O4	1.588920
O3	C12	1.345639
O4	C16	1.442484
O5	C17	1.439985
N6	C9	1.328216
N6	C12	1.315483
N7	C13	1.332126
N7	C9	1.324828
C8	C10	1.527021
C8	C9	1.504719
C8	C11	1.526520
C8	H20	1.092556
C10	H21	1.090768
C10	H23	1.091211
C10	H22	1.090994
C11	H24	1.091054
C11	H25	1.090578
C11	H26	1.091302
C12	C14	1.381651
C13	C15	1.492733
C13	C14	1.387947
C14	H27	1.081300
C15	H30	1.091046
C15	H28	1.091233
C15	H29	1.087730
C16	H31	1.089766
C16	C18	1.507066
C16	H32	1.089591
C17	C19	1.508439
C17	H33	1.092026
C17	H34	1.088980
C18	H35	1.091018
C18	H36	1.090460
C18	H37	1.090451
C19	H40	1.090297
C19	H39	1.090805
C19	H38	1.090402

Solvation input


CPCM Dielectric	-0.01897072Eh
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	-1544.89566947	Eh
Nuclear Repulsion	1885.45579649	Eh
Electronic Energy	-3430.35146595	Eh
One Electron Energy	-5868.95963162	Eh
Two Electron Energy	2438.60816566	Eh
Potential Energy	-3084.75302843	Eh
Kinetic Energy	1539.85735896	Eh
Virial Ratio	2.00327193
Dispersion correction	-0.019042832	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	2.64353	-3.13405	-0.49053
y	0.96043	-0.04332	0.91711
z	-16.20702	16.03489	-0.17213
μ [Debye]			2.67956

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1544.89566947	Eh
Final Single Point Energy	-1544.9147123
CPCM Dielectric	-0.01897072	Eh
Nuclear Repulsion	1885.45579649	Eh
Dispersion correction	-0.019042832	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License