hexaconazole_CONF61_octanol

Title:	hexaconazole_CONF61_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/208957
Program:	Orca 4.2.1 - RELEASE
Author:	Pla Terrada, Paula
Formula:	C14H17Cl2N3O
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

37
hexaconazole_CONF61_octanol
Cl	-0.122825	0.555153	-2.325876
Cl	-1.669283	5.041964	0.064207
O	-0.058639	-1.100300	1.981797
N	-0.862396	-3.076236	0.076116
N	-0.315984	-3.715120	-0.961859
N	-0.554285	-5.106865	0.774739
C	-0.052974	-0.788827	0.606747
C	1.333682	-1.114351	0.023738
C	-1.167600	-1.668566	0.013273
C	2.418133	-0.098357	0.371133
C	-0.462119	0.678465	0.404868
C	3.800774	-0.569064	-0.063083
C	-0.513717	1.339972	-0.824781
C	-0.829255	1.432609	1.518526
C	4.890107	0.447003	0.243463
C	-0.881435	2.672923	-0.938839
C	-1.202371	2.763589	1.437683
C	-0.993902	-3.916186	1.105745
C	-1.219636	3.378783	0.200645
C	-0.149637	-4.927294	-0.498012
H	1.284634	-1.233618	-1.057047
H	1.623420	-2.094105	0.414685
H	-1.358478	-1.427469	-1.028594
H	-2.091191	-1.489403	0.564918
H	2.201188	0.862204	-0.104774
H	2.439013	0.101543	1.449338
H	3.788767	-0.780453	-1.136611
H	4.034168	-1.516962	0.430818
H	0.793655	-0.873364	2.370393
H	-0.826414	0.967383	2.493048
H	4.703473	1.396439	-0.262514
H	4.954092	0.652682	1.314038
H	5.869523	0.091248	-0.079967
H	-0.900445	3.149533	-1.909216
H	-1.473423	3.304450	2.333903
H	-1.416096	-3.626037	2.054797
H	0.273471	-5.713946	-1.103951

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	1.738397
Cl2	C19	1.728285
O3	C7	1.409897
O3	H29	0.963801
N4	C9	1.441747
N4	N5	1.335714
N4	C18	1.335270
N5	C20	1.308507
N6	C20	1.347546
N6	C18	1.311695
C7	C8	1.539052
C7	C9	1.539007
C7	C11	1.536587
C8	C10	1.526093
C8	H22	1.093940
C8	H21	1.088451
C9	H24	1.090611
C9	H23	1.086301
C10	C12	1.523747
C10	H26	1.096778
C10	H25	1.093723
C11	C13	1.397244
C11	C14	1.394187
C12	C15	1.520858
C12	H27	1.094208
C12	H28	1.094039
C13	C16	1.387438
C14	C17	1.384651
C14	H30	1.079878
C15	H32	1.092030
C15	H31	1.091913
C15	H33	1.091066
C16	C19	1.382404
C16	H34	1.081272
C17	C19	1.381675
C17	H35	1.081300
C18	H36	1.078487
C20	H37	1.079353

Solvation input


CPCM Dielectric	-0.02326150Eh
Parameters:
Epsilon	9.8629
Refrac	1.0000
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	-1703.71549358	Eh
Nuclear Repulsion	1844.50366262	Eh
Electronic Energy	-3548.21915619	Eh
One Electron Energy	-6000.60605927	Eh
Two Electron Energy	2452.38690308	Eh
Potential Energy	-3402.66151665	Eh
Kinetic Energy	1698.94602307	Eh
Virial Ratio	2.00280731
Dispersion correction	-0.019987689	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	25.02655	-24.68106	0.34550
y	-15.37634	16.69544	1.31910
z	9.38989	-8.48818	0.90171
μ [Debye]			4.15526

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1703.71549358	Eh
Final Single Point Energy	-1703.73548126
CPCM Dielectric	-0.0232615	Eh
Nuclear Repulsion	1844.50366262	Eh
Dispersion correction	-0.019987689	Eh

Report data

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