hexaconazole_CONF10_octanol

Title:	hexaconazole_CONF10_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/437221
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_CONF10_octanol
Cl	0.061405	0.211662	-2.672705
Cl	-2.786524	3.553589	0.319541
O	1.650616	-1.267008	1.401548
N	-0.656545	-2.500811	0.010609
N	-0.803954	-2.714651	1.321352
N	-2.797680	-2.659831	0.316925
C	1.275467	-0.960898	0.079334
C	2.570491	-0.632046	-0.682735
C	0.645110	-2.224751	-0.548819
C	3.168866	0.755344	-0.461945
C	0.265014	0.197433	0.074246
C	3.654556	1.092230	0.945281
C	-0.324742	0.750743	-1.064446
C	-0.131213	0.751930	1.290902
C	4.745324	0.167161	1.462933
C	-1.257396	1.776266	-1.001208
C	-1.058277	1.774996	1.389318
C	-1.853330	-2.459762	-0.573414
C	-1.621297	2.280231	0.233166
C	-2.104258	-2.804646	1.459207
H	2.396428	-0.750523	-1.752261
H	3.297268	-1.405315	-0.419057
H	1.302473	-3.075721	-0.363071
H	0.524246	-2.136977	-1.624119
H	4.015849	0.847598	-1.149297
H	2.451804	1.516073	-0.783518
H	2.817851	1.103180	1.646569
H	4.038713	2.116255	0.926067
H	0.928229	-1.754043	1.829633
H	0.302831	0.380450	2.206866
H	5.598771	0.137074	0.781236
H	5.116592	0.502877	2.432810
H	4.388249	-0.854732	1.591231
H	-1.691624	2.172621	-1.908502
H	-1.330282	2.165515	2.360101
H	-1.986173	-2.292528	-1.630944
H	-2.564508	-2.985130	2.418089

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	1.739602
Cl2	C19	1.728194
O3	C7	1.408080
O3	H29	0.970723
N4	C18	1.332315
N4	N5	1.336228
N4	C9	1.443425
N5	C20	1.310684
N6	C20	1.344103
N6	C18	1.313213
C7	C8	1.538174
C7	C9	1.545720
C7	C11	1.537131
C8	H22	1.093470
C8	H21	1.090055
C8	C10	1.526975
C9	H24	1.085625
C9	H23	1.091228
C10	C12	1.526326
C10	H25	1.094689
C10	H26	1.093753
C11	C13	1.396633
C11	C14	1.394530
C12	C15	1.521016
C12	H27	1.091788
C12	H28	1.093880
C13	C16	1.387638
C14	H30	1.079528
C14	C17	1.384123
C15	H31	1.092697
C15	H32	1.091424
C15	H33	1.090059
C16	C19	1.382058
C16	H34	1.081126
C17	H35	1.081162
C17	C19	1.381644
C18	H36	1.078881
C20	H37	1.078823

Solvation input


CPCM Dielectric	-0.01933687Eh
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	-1703.71395512	Eh
Nuclear Repulsion	1920.07266962	Eh
Electronic Energy	-3623.78662474	Eh
One Electron Energy	-6151.97677358	Eh
Two Electron Energy	2528.19014884	Eh
Potential Energy	-3402.67207833	Eh
Kinetic Energy	1698.95812321	Eh
Virial Ratio	2.00279926
Dispersion correction	-0.022597262	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	31.61381	-30.76316	0.85065
y	-9.33758	9.02993	-0.30766
z	9.34621	-10.03916	-0.69295
μ [Debye]			2.89637

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1703.71395512	Eh
Final Single Point Energy	-1703.73655239
CPCM Dielectric	-0.01933687	Eh
Nuclear Repulsion	1920.07266962	Eh
Dispersion correction	-0.022597262	Eh

Report data

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