hexaconazole_CONF21_water

Title:	hexaconazole_CONF21_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/437198
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_CONF21_water
Cl	0.558378	0.451302	-2.410181
Cl	-2.810925	3.500134	0.339105
O	1.249813	-1.567736	1.680340
N	-0.840099	-2.559764	-0.050966
N	-1.844890	-2.079051	-0.789391
N	-2.628260	-2.954635	1.121534
C	1.130701	-1.119553	0.346139
C	2.535316	-0.819690	-0.202571
C	0.535658	-2.315806	-0.412880
C	3.174554	0.449772	0.347240
C	0.160121	0.067905	0.284721
C	4.597561	0.637034	-0.163554
C	-0.143848	0.803538	-0.862236
C	-0.531732	0.429118	1.440031
C	5.247286	1.907275	0.361088
C	-1.046578	1.856356	-0.854776
C	-1.443854	1.469988	1.479876
C	-1.321983	-3.063986	1.085604
C	-1.689041	2.185241	0.324235
C	-2.888296	-2.343538	-0.049306
H	2.524360	-0.771092	-1.289956
H	3.159124	-1.682397	0.050998
H	1.125928	-3.206427	-0.196095
H	0.565800	-2.156937	-1.486922
H	2.576271	1.321793	0.066859
H	3.193479	0.433389	1.442928
H	4.586537	0.656409	-1.257369
H	5.202732	-0.229084	0.119331
H	1.714570	-0.901464	2.201019
H	-0.364552	-0.121190	2.353479
H	5.316210	1.897781	1.450428
H	6.257809	2.029370	-0.030290
H	4.675503	2.792072	0.075734
H	-1.247197	2.406378	-1.763404
H	-1.949954	1.709640	2.404313
H	-0.701559	-3.516393	1.841325
H	-3.885842	-2.089761	-0.371832

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	1.735893
Cl2	C19	1.728522
O3	H29	0.964896
O3	C7	1.412497
N4	C9	1.443331
N4	N5	1.336399
N4	C18	1.333508
N5	C20	1.306283
N6	C20	1.346077
N6	C18	1.311338
C7	C8	1.537512
C7	C11	1.534879
C7	C9	1.536622
C8	H22	1.094393
C8	H21	1.088526
C8	C10	1.523959
C9	H24	1.086146
C9	H23	1.090239
C10	H26	1.095974
C10	C12	1.523459
C10	H25	1.094064
C11	C13	1.396089
C11	C14	1.394230
C12	H27	1.094042
C12	C15	1.520166
C12	H28	1.093808
C13	C16	1.386868
C14	C17	1.384545
C14	H30	1.079433
C15	H33	1.091434
C15	H31	1.091560
C15	H32	1.090523
C16	H34	1.080915
C16	C19	1.382386
C17	H35	1.080812
C17	C19	1.381018
C18	H36	1.077364
C20	H37	1.078668

Solvation input


CPCM Dielectric	-0.02819373Eh
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	-1703.70550680	Eh
Nuclear Repulsion	1897.12315779	Eh
Electronic Energy	-3600.82866459	Eh
One Electron Energy	-6106.35355435	Eh
Two Electron Energy	2505.52488977	Eh
Potential Energy	-3402.69801350	Eh
Kinetic Energy	1698.99250670	Eh
Virial Ratio	2.00277400
Dispersion correction	-0.021385743	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	33.79611	-31.36004	2.43607
y	-7.08626	7.19611	0.10985
z	8.04580	-7.53474	0.51105
μ [Debye]			6.33295

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1703.7055068	Eh
Final Single Point Energy	-1703.72689254
CPCM Dielectric	-0.02819373	Eh
Nuclear Repulsion	1897.12315779	Eh
Dispersion correction	-0.021385743	Eh

Report data

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