hexaconazole_CONF7_octanol

Title:	hexaconazole_CONF7_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/208956
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_CONF7_octanol
Cl	0.361674	0.544835	-2.273412
Cl	-3.381655	3.395186	0.191546
O	1.240765	-1.006458	1.996481
N	-0.413293	-2.344542	-0.097229
N	-0.909351	-2.669905	1.099607
N	-2.486684	-2.858263	-0.469334
C	1.170965	-0.607694	0.648289
C	2.520321	0.050768	0.328859
C	0.944069	-1.866080	-0.217123
C	3.726477	-0.881646	0.411535
C	0.034104	0.412821	0.462640
C	5.055925	-0.136675	0.318936
C	-0.384944	0.954520	-0.755019
C	-0.647901	0.864010	1.592531
C	5.279808	0.578727	-1.005551
C	-1.426880	1.866503	-0.848343
C	-1.689015	1.773806	1.534195
C	-1.366001	-2.453107	-1.021817
C	-2.077350	2.267141	0.303233
C	-2.155570	-2.970757	0.828497
H	2.649418	0.875832	1.037051
H	2.474730	0.507040	-0.659988
H	1.619635	-2.653597	0.117996
H	1.144078	-1.697396	-1.270488
H	3.700554	-1.437104	1.351483
H	3.686518	-1.625830	-0.390546
H	5.865758	-0.853930	0.477041
H	5.125892	0.582698	1.140918
H	0.510260	-1.618467	2.180095
H	-0.355876	0.496870	2.565037
H	5.200994	-0.112439	-1.847785
H	4.559566	1.381634	-1.170621
H	6.272909	1.028995	-1.045160
H	-1.723296	2.255148	-1.812625
H	-2.185336	2.085511	2.442698
H	-1.200950	-2.239870	-2.066253
H	-2.846130	-3.284632	1.595580

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	1.740919
Cl2	C19	1.728054
O3	C7	1.407660
O3	H29	0.970519
N4	C9	1.444206
N4	N5	1.335796
N4	C18	1.332029
N5	C20	1.310372
N6	C20	1.344119
N6	C18	1.313514
C7	C9	1.544006
C7	C11	1.538951
C7	C8	1.535047
C8	C10	1.526776
C8	H21	1.094958
C8	H22	1.089991
C9	H23	1.090356
C9	H24	1.085374
C10	C12	1.526757
C10	H26	1.094870
C10	H25	1.092112
C11	C13	1.397044
C11	C14	1.394760
C12	C15	1.521903
C12	H28	1.094553
C12	H27	1.093289
C13	C16	1.387823
C14	C17	1.383853
C14	H30	1.079740
C15	H31	1.092374
C15	H32	1.091172
C15	H33	1.091128
C16	C19	1.381937
C16	H34	1.081086
C17	C19	1.381829
C17	H35	1.081144
C18	H36	1.078684
C20	H37	1.078799

Solvation input


CPCM Dielectric	-0.01960260Eh
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	-1703.71592194	Eh
Nuclear Repulsion	1887.05594415	Eh
Electronic Energy	-3590.77186609	Eh
One Electron Energy	-6085.88148079	Eh
Two Electron Energy	2495.10961470	Eh
Potential Energy	-3402.67096780	Eh
Kinetic Energy	1698.95504586	Eh
Virial Ratio	2.00280224
Dispersion correction	-0.020892921	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	36.32751	-35.13567	1.19184
y	-11.48507	11.31725	-0.16782
z	5.33885	-5.70868	-0.36983
μ [Debye]			3.20046

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1703.71592194	Eh
Final Single Point Energy	-1703.73681486
CPCM Dielectric	-0.0196026	Eh
Nuclear Repulsion	1887.05594415	Eh
Dispersion correction	-0.020892921	Eh

Report data

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