hexaconazole_CONF13_octanol

Title:	hexaconazole_CONF13_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/437219
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_CONF13_octanol
Cl	-0.004033	0.668528	-2.235201
Cl	-1.709052	5.057980	0.215911
O	-0.114300	-1.037815	2.038477
N	-0.708946	-3.039976	-0.062009
N	-0.519518	-3.689533	1.090596
N	-0.170051	-5.061229	-0.636999
C	-0.037551	-0.760373	0.658471
C	1.400711	-1.019670	0.172796
C	-1.068356	-1.639916	-0.083076
C	2.424839	-0.040912	0.735060
C	-0.459216	0.700581	0.487221
C	3.863564	-0.419385	0.394269
C	-0.468900	1.396099	-0.725031
C	-0.863957	1.425207	1.608724
C	4.175140	-0.385855	-1.095009
C	-0.850310	2.727295	-0.816837
C	-1.247697	2.753674	1.548161
C	-0.492230	-3.868835	-1.082526
C	-1.235612	3.399867	0.326942
C	-0.196431	-4.897031	0.696849
H	1.441447	-1.024763	-0.915284
H	1.678391	-2.032458	0.484582
H	-1.166125	-1.358881	-1.128099
H	-2.047063	-1.518379	0.384501
H	2.227358	0.968176	0.359929
H	2.318378	0.009204	1.821606
H	4.084845	-1.414115	0.793858
H	4.535362	0.269463	0.913450
H	-0.039751	-1.997729	2.155966
H	-0.878936	0.941706	2.572991
H	5.232520	-0.581256	-1.280271
H	3.609672	-1.133110	-1.653696
H	3.941715	0.590596	-1.525104
H	-0.842144	3.228215	-1.774672
H	-1.549510	3.268964	2.449259
H	-0.586319	-3.568204	-2.114245
H	0.027826	-5.684532	1.399260

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	1.739562
Cl2	C19	1.727950
O3	C7	1.409710
O3	H29	0.969946
N4	N5	1.336527
N4	C9	1.445610
N4	C18	1.332452
N5	C20	1.310524
N6	C18	1.313049
N6	C20	1.344175
C7	C8	1.540037
C7	C11	1.530201
C7	C9	1.544683
C8	H22	1.095471
C8	H21	1.088854
C8	C10	1.524121
C9	H23	1.086560
C9	H24	1.091452
C10	C12	1.526208
C10	H26	1.092899
C10	H25	1.094523
C11	C14	1.395230
C11	C13	1.397639
C12	H28	1.093331
C12	C15	1.521891
C12	H27	1.094589
C13	C16	1.387799
C14	H30	1.078800
C14	C17	1.384106
C15	H31	1.091126
C15	H33	1.092211
C15	H32	1.090997
C16	C19	1.381681
C16	H34	1.080942
C17	C19	1.381697
C17	H35	1.081015
C18	H36	1.078738
C20	H37	1.078810

Solvation input


CPCM Dielectric	-0.01919437Eh
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	-1703.71592131	Eh
Nuclear Repulsion	1857.47990105	Eh
Electronic Energy	-3561.19582236	Eh
One Electron Energy	-6026.57125756	Eh
Two Electron Energy	2465.37543520	Eh
Potential Energy	-3402.67012946	Eh
Kinetic Energy	1698.95420815	Eh
Virial Ratio	2.00280273
Dispersion correction	-0.020449257	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	22.94387	-23.07538	-0.13151
y	-18.23043	18.48099	0.25056
z	5.35994	-5.70469	-0.34475
μ [Debye]			1.13368

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1703.71592131	Eh
Final Single Point Energy	-1703.73637057
CPCM Dielectric	-0.01919437	Eh
Nuclear Repulsion	1857.47990105	Eh
Dispersion correction	-0.020449257	Eh

Report data

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