hexaconazole_CONF5_octanol

Title:	hexaconazole_CONF5_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/208960
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_CONF5_octanol
Cl	0.241231	0.047824	-2.506937
Cl	-2.224019	3.754613	0.387778
O	1.353247	-1.695545	1.628683
N	-0.905762	-2.575117	-0.103803
N	-1.255105	-2.766639	1.171408
N	-3.073998	-2.541556	-0.103977
C	1.164741	-1.287884	0.294027
C	2.572189	-1.082967	-0.286410
C	0.485154	-2.447294	-0.467429
C	3.453279	-0.055722	0.427850
C	0.304809	-0.016119	0.249503
C	3.269750	1.394723	-0.009709
C	-0.143420	0.621254	-0.909578
C	-0.065196	0.584218	1.452659
C	4.250651	2.328015	0.684192
C	-0.916847	1.772624	-0.878004
C	-0.831978	1.734417	1.518926
C	-1.999410	-2.433909	-0.851407
C	-1.258478	2.321874	0.343259
C	-2.564290	-2.740852	1.123755
H	2.505533	-0.833026	-1.346210
H	3.063458	-2.059706	-0.242236
H	1.004214	-3.374317	-0.219551
H	0.536818	-2.329177	-1.544959
H	3.328600	-0.135159	1.511118
H	4.494181	-0.332521	0.234946
H	2.252406	1.735777	0.190916
H	3.405146	1.464312	-1.093625
H	0.526807	-2.086751	1.954414
H	0.269860	0.151348	2.383239
H	4.123476	3.359803	0.352881
H	4.114016	2.313757	1.767739
H	5.285668	2.043934	0.481363
H	-1.244248	2.232346	-1.800178
H	-1.088277	2.158392	2.480016
H	-1.967002	-2.264190	-1.916306
H	-3.169668	-2.871711	2.007188

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	1.740211
Cl2	C19	1.728292
O3	C7	1.408200
O3	H29	0.970642
N4	C9	1.443333
N4	N5	1.335996
N4	C18	1.332260
N5	C20	1.310306
N6	C20	1.344190
N6	C18	1.313385
C7	C9	1.544631
C7	C8	1.536167
C7	C11	1.535855
C8	C10	1.530268
C8	H22	1.094219
C8	H21	1.090912
C9	H23	1.090980
C9	H24	1.085215
C10	C12	1.526084
C10	H26	1.094215
C10	H25	1.093309
C11	C13	1.396647
C11	C14	1.394594
C12	C15	1.521414
C12	H28	1.094554
C12	H27	1.091585
C13	C16	1.387386
C14	C17	1.383945
C14	H30	1.079638
C15	H33	1.092292
C15	H32	1.092221
C15	H31	1.091113
C16	C19	1.381981
C16	H34	1.081176
C17	C19	1.381738
C17	H35	1.081267
C18	H36	1.078826
C20	H37	1.078916

Solvation input


CPCM Dielectric	-0.01994465Eh
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	-1703.71505326	Eh
Nuclear Repulsion	1920.64135644	Eh
Electronic Energy	-3624.35640970	Eh
One Electron Energy	-6153.12481182	Eh
Two Electron Energy	2528.76840212	Eh
Potential Energy	-3402.67157315	Eh
Kinetic Energy	1698.95651989	Eh
Virial Ratio	2.00280086
Dispersion correction	-0.022328191	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	28.46355	-27.50608	0.95747
y	-6.14856	5.75597	-0.39259
z	7.66851	-8.25540	-0.58689
μ [Debye]			3.02390

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1703.71505326	Eh
Final Single Point Energy	-1703.73738145
CPCM Dielectric	-0.01994465	Eh
Nuclear Repulsion	1920.64135644	Eh
Dispersion correction	-0.022328191	Eh

Report data

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