hexaconazole_CONF3_water

Title:	hexaconazole_CONF3_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/437195
Program:	Orca 4.2.1 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C14H17Cl2N3O
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

37
hexaconazole_CONF3_water
Cl	0.215227	0.242521	-2.463672
Cl	-3.006099	3.454554	0.275591
O	1.394512	-1.298307	1.734347
N	-0.630196	-2.521819	-0.078768
N	-1.007836	-2.754943	1.183734
N	-2.801522	-2.601503	-0.147003
C	1.194716	-0.935523	0.385761
C	2.561838	-0.480642	-0.137871
C	0.741907	-2.193587	-0.386135
C	3.124161	0.745157	0.573481
C	0.141041	0.179960	0.291599
C	4.483062	1.179277	0.030757
C	-0.343751	0.739122	-0.892960
C	-0.391304	0.702607	1.469911
C	5.597194	0.169466	0.266836
C	-1.307278	1.737779	-0.909094
C	-1.348780	1.701597	1.489312
C	-1.709077	-2.415177	-0.850940
C	-1.805857	2.211652	0.289266
C	-2.313168	-2.796148	1.089288
H	2.496574	-0.275684	-1.207242
H	3.244305	-1.329311	-0.033714
H	1.386134	-3.026697	-0.104349
H	0.820088	-2.078271	-1.462409
H	2.424104	1.578430	0.467327
H	3.213607	0.553074	1.645795
H	4.756241	2.125962	0.503461
H	4.398840	1.389667	-1.039857
H	0.624755	-1.807903	2.032759
H	-0.041193	0.327129	2.419305
H	5.685512	-0.078908	1.326521
H	5.433020	-0.761836	-0.276590
H	6.560516	0.564311	-0.058378
H	-1.658424	2.138012	-1.849815
H	-1.725865	2.070160	2.432829
H	-1.656725	-2.224629	-1.911049
H	-2.935968	-2.980202	1.950258

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

MOLECULAR INFO


Multiplicity	1
Charge	0

Bond distances

Atom1	Atom2	Distance
Cl1	C13	1.739599
Cl2	C19	1.727881
O3	H29	0.970187
O3	C7	1.410750
N4	N5	1.338234
N4	C18	1.331017
N4	C9	1.443910
N5	C20	1.309393
N6	C18	1.312890
N6	C20	1.343425
C7	C8	1.533013
C7	C9	1.543886
C7	C11	1.537335
C8	H22	1.094006
C8	H21	1.090789
C8	C10	1.524733
C9	H24	1.085254
C9	H23	1.090185
C10	H25	1.093477
C10	H26	1.093048
C10	C12	1.526310
C11	C14	1.394622
C11	C13	1.396734
C12	C15	1.522085
C12	H28	1.094336
C12	H27	1.092835
C13	C16	1.387790
C14	H30	1.079310
C14	C17	1.383878
C15	H31	1.091981
C15	H33	1.090714
C15	H32	1.090683
C16	C19	1.381739
C16	H34	1.080947
C17	C19	1.381733
C17	H35	1.080859
C18	H36	1.078369
C20	H37	1.078436

Solvation input


CPCM Dielectric	-0.02315780Eh
Parameters:
Epsilon	78.3550
Refrac	1.0000
Epsilon function type	CPCM
Radii (Å):
Cl	2.3800
O	1.5200
N	1.8900
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-1703.70643781	Eh
Nuclear Repulsion	1902.06555455	Eh
Electronic Energy	-3605.77199237	Eh
One Electron Energy	-6115.95640362	Eh
Two Electron Energy	2510.18441126	Eh
Potential Energy	-3402.69129228	Eh
Kinetic Energy	1698.98485447	Eh
Virial Ratio	2.00277906
Dispersion correction	-0.021522969	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	34.80787	-33.73556	1.07230
y	-8.71791	8.49185	-0.22607
z	7.46117	-8.03482	-0.57365
μ [Debye]			3.14405

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1703.70643781	Eh
Final Single Point Energy	-1703.72796078
CPCM Dielectric	-0.0231578	Eh
Nuclear Repulsion	1902.06555455	Eh
Dispersion correction	-0.021522969	Eh

Report data

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