oxpoconazole_CONF70_octanol

Title:	oxpoconazole_CONF70_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/211975
Program:	Orca 4.2.1 - RELEASE
Author:	Pla Terrada, Paula
Formula:	C19H24ClN3O2
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

49
oxpoconazole_CONF70_octanol
Cl	-5.445439	3.337234	1.548567
O	1.962193	1.427656	0.564630
O	3.329748	-2.231584	-1.537840
N	2.619511	-0.610614	-0.120413
N	1.545292	-2.702688	-0.220195
N	-0.150991	-4.096033	-0.367268
C	1.592162	0.079980	0.719277
C	3.717057	0.325049	-0.469756
C	3.363786	1.478788	0.466833
C	0.153857	-0.050854	0.225483
C	1.689832	-0.311890	2.191826
C	5.095992	-0.226935	-0.139938
C	3.631666	0.786303	-1.923222
C	-0.085082	0.309565	-1.233452
C	2.575268	-1.823390	-0.680438
C	-1.535339	0.066523	-1.661658
C	-2.530227	0.872348	-0.873847
C	1.470139	-3.349240	0.989160
C	0.560177	-3.213522	-1.006273
C	-2.667827	2.241488	-1.094179
C	-3.314391	0.286167	0.115116
C	0.412021	-4.197724	0.875488
C	-3.558317	3.005729	-0.356488
C	-4.211467	1.033270	0.865717
C	-4.325296	2.391511	0.621809
H	3.843718	1.362561	1.447041
H	3.656004	2.447950	0.062717
H	-0.437765	0.610048	0.865603
H	-0.218031	-1.054469	0.437948
H	1.143653	0.418143	2.790340
H	2.720146	-0.341657	2.546623
H	1.241487	-1.282772	2.386231
H	5.118792	-0.672696	0.855537
H	5.820192	0.589791	-0.152522
H	5.431008	-0.971044	-0.859051
H	4.410781	1.526025	-2.114647
H	3.779083	-0.033227	-2.623022
H	2.670800	1.254470	-2.140628
H	0.175842	1.355882	-1.408048
H	0.558845	-0.277237	-1.893848
H	-1.769316	-0.997108	-1.564866
H	-1.628655	0.305612	-2.723772
H	2.179207	-3.185302	1.782140
H	0.407654	-2.884948	-2.023039
H	-2.073520	2.727197	-1.859416
H	-3.231392	-0.776640	0.309036
H	0.034652	-4.881821	1.619344
H	-3.653860	4.066467	-0.546326
H	-4.812615	0.556856	1.628644

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	C25	1.734357
O2	C7	1.406083
O2	C9	1.405931
O3	C15	1.212848
N4	C7	1.495809
N4	C8	1.483952
N4	C15	1.336567
N5	C15	1.430328
N5	C18	1.373396
N5	C19	1.359898
N6	C22	1.368125
N6	C19	1.301120
C7	C11	1.526926
C7	C10	1.526326
C8	C9	1.527453
C8	C13	1.527289
C8	C12	1.521489
C9	H26	1.097566
C9	H27	1.089943
C10	C14	1.521672
C10	H28	1.093875
C10	H29	1.091185
C11	H30	1.090632
C11	H31	1.090098
C11	H32	1.086931
C12	H34	1.091634
C12	H33	1.090960
C12	H35	1.087684
C13	H36	1.091262
C13	H38	1.090738
C13	H37	1.087695
C14	C16	1.531560
C14	H40	1.093207
C14	H39	1.092403
C16	C17	1.503264
C16	H41	1.093355
C16	H42	1.092684
C17	C20	1.393565
C17	C21	1.391607
C18	C22	1.361051
C18	H43	1.076323
C19	H44	1.079369
C20	C23	1.386083
C20	H45	1.083837
C21	C24	1.387916
C21	H46	1.083537
C22	H47	1.078758
C23	C25	1.386573
C23	H48	1.081819
C24	C25	1.384654
C24	H49	1.081853

Solvation input


CPCM Dielectric	-0.03073645Eh
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	-1513.52194219	Eh
Nuclear Repulsion	2429.20492812	Eh
Electronic Energy	-3942.72687031	Eh
One Electron Energy	-6895.24341233	Eh
Two Electron Energy	2952.51654201	Eh
Potential Energy	-3021.67896559	Eh
Kinetic Energy	1508.15702340	Eh
Virial Ratio	2.00355727
Dispersion correction	-0.030173233	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	31.33496	-29.56524	1.76972
y	-4.54207	6.00556	1.46349
z	-4.94717	5.78346	0.83630
μ [Debye]			6.21213

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1513.52194219	Eh
Final Single Point Energy	-1513.55211542
CPCM Dielectric	-0.03073645	Eh
Nuclear Repulsion	2429.20492812	Eh
Dispersion correction	-0.030173233	Eh

Report data

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