diniconazole_E_CONF1_octanol

Title:	diniconazole_E_CONF1_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/466463
Program:	Orca 5.0.2 - RELEASE
Author:	Alcamí, Manuel
Formula:	C15H18Cl2N3O
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

39
diniconazole_E_CONF1_octanol
Cl	1.446122	-2.057044	-1.541341
Cl	5.468845	0.693201	0.691505
O	-2.096373	2.022180	1.236338
N	-2.640575	-0.676278	0.554691
N	-2.883777	-1.814184	-0.127057
N	-4.647589	-1.186972	0.974224
C	-1.661512	1.829321	-1.201090
C	-1.294549	1.414803	0.249386
C	-0.704879	1.126901	-2.163983
C	-1.444799	3.343003	-1.315296
C	-3.105309	1.512245	-1.588234
C	-1.342556	-0.068121	0.504295
C	-0.300575	-0.887514	0.614448
C	1.108040	-0.465224	0.612848
C	-3.706661	-0.289973	1.228131
C	2.010290	-0.973159	-0.318740
C	1.601609	0.407784	1.580284
C	-4.112437	-2.111574	0.141249
C	3.350988	-0.626705	-0.308539
C	2.935894	0.772384	1.614917
C	3.799422	0.249324	0.665858
H	-0.247766	1.710052	0.378138
H	0.339846	1.328203	-1.915431
H	-0.846054	0.045267	-2.170557
H	-0.870925	1.481338	-3.182735
H	-2.180738	3.921129	-0.751268
H	-1.540635	3.655390	-2.356374
H	-0.448602	3.637660	-0.976375
H	-3.336835	1.981448	-2.546769
H	-3.824992	1.899381	-0.864630
H	-3.285339	0.444328	-1.720661
H	-0.479578	-1.953187	0.719426
H	-2.006788	2.979469	1.174521
H	-3.801872	0.568765	1.869047
H	0.927857	0.801437	2.330694
H	-4.648633	-2.965417	-0.238157
H	4.028903	-1.030865	-1.047688
H	3.293367	1.449152	2.378594
H	-5.590399	-1.174551	1.348424

Atom		x	y	z	BASIS SET
Atom		x	y	z	TYPE	(Primitive) / [Contracted]

MOLECULAR INFO


Multiplicity	1
Charge	1

Bond distances

Atom1	Atom2	Distance
Cl1	C16	1.728539
Cl2	C21	1.727616
O3	C8	1.409221
O3	H33	0.963457
N4	C12	1.434311
N4	C15	1.318822
N4	N5	1.348613
N5	C18	1.292298
N6	C15	1.324546
N6	H39	1.014431
N6	C18	1.354667
C7	C8	1.552536
C7	C11	1.528060
C7	C10	1.533376
C7	C9	1.528301
C8	H22	1.095219
C8	C12	1.505439
C9	H25	1.091354
C9	H23	1.092589
C9	H24	1.090828
C10	H27	1.091152
C10	H26	1.092686
C10	H28	1.092748
C11	H29	1.092037
C11	H30	1.091522
C11	H31	1.091052
C12	C13	1.330136
C13	C14	1.470554
C13	H32	1.085689
C14	C17	1.393444
C14	C16	1.392806
C15	H34	1.075765
C16	C19	1.384776
C17	H35	1.082599
C17	C20	1.383636
C18	H36	1.077266
C19	C21	1.384908
C19	H37	1.081321
C20	H38	1.081205
C20	C21	1.385635

Solvation input


CPCM Dielectric	-0.09879336Eh
Parameters:
Epsilon	9.8629
Refrac	1.4295
Epsilon function type	CPCM
Radii (Å):
Cl	2.3800
O	1.6280
N	1.8900
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-1742.24737348	Eh
Nuclear Repulsion	1998.42772335	Eh
Electronic Energy	-3740.67509683	Eh
One Electron Energy	-6338.30343536	Eh
Two Electron Energy	2597.62833853	Eh
Potential Energy	-3479.47167584	Eh
Kinetic Energy	1737.22430236	Eh
Virial Ratio	2.00289143

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	-32.80606	25.45660	-7.34946
y	18.83710	-19.04066	-0.20356
z	-6.17384	8.15496	1.98112
μ [Debye]			19.35457

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1742.24737348	Eh
Dispersion correction	-0.02334255	Eh
Final Single Point Energy	-1742.27071603	Eh
CPCM Dielectric	-0.09879336	Eh
Nuclear Repulsion	1998.42772335	Eh

Report data

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