oxpoconazole_CONF352_octanol

Title:	oxpoconazole_CONF352_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/212045
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_CONF352_octanol
Cl	-5.365303	4.512332	1.250175
O	1.781817	1.256222	0.688959
O	0.539029	-2.686613	0.681764
N	1.927125	-0.955395	0.212379
N	2.454392	-3.149168	-0.445693
N	4.065745	-4.624414	-0.702727
C	1.118504	0.042971	0.966238
C	3.080688	-0.303089	-0.454447
C	2.544771	1.126256	-0.483664
C	-0.347058	0.124202	0.520515
C	1.201648	-0.194314	2.466977
C	4.344103	-0.367828	0.399396
C	3.356284	-0.764795	-1.878282
C	-0.603764	0.275872	-0.972784
C	1.559186	-2.239170	0.202723
C	-2.091290	0.157661	-1.321900
C	-2.933377	1.230739	-0.690736
C	2.172576	-3.832193	-1.602299
C	3.594864	-3.683825	0.064395
C	-2.935027	2.524716	-1.208335
C	-3.704182	0.977776	0.440216
C	3.192793	-4.720400	-1.751144
C	-3.677339	3.537510	-0.621354
C	-4.453613	1.977617	1.044284
C	-4.432106	3.253425	0.506406
H	3.347406	1.864779	-0.465975
H	1.947076	1.300157	-1.385843
H	-0.768555	0.981825	1.052438
H	-0.880661	-0.749425	0.893522
H	2.238368	-0.250309	2.800056
H	0.697284	-1.113922	2.756535
H	0.718299	0.627423	2.997122
H	5.133581	0.220109	-0.070872
H	4.722389	-1.382842	0.501137
H	4.182649	0.035365	1.399486
H	3.948087	0.004661	-2.378001
H	3.933866	-1.685229	-1.932433
H	2.438135	-0.891176	-2.453195
H	-0.234919	1.240182	-1.331369
H	-0.068978	-0.492378	-1.538201
H	-2.455806	-0.826066	-1.015220
H	-2.197339	0.203100	-2.408497
H	1.308742	-3.614493	-2.208008
H	4.008363	-3.368108	1.009107
H	-2.350780	2.752369	-2.092346
H	-3.727480	-0.019149	0.863732
H	3.342886	-5.422752	-2.556043
H	-3.668815	4.533879	-1.042667
H	-5.046060	1.758529	1.922496

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	1.734617
O2	C7	1.410264
O2	C9	1.405003
O3	C15	1.212603
N4	C7	1.489599
N4	C8	1.483532
N4	C15	1.335496
N5	C15	1.431759
N5	C18	1.372473
N5	C19	1.358942
N6	C22	1.367639
N6	C19	1.301888
C7	C10	1.533995
C7	C11	1.521655
C8	C9	1.526790
C8	C12	1.526256
C8	C13	1.521983
C9	H27	1.096088
C9	H26	1.090849
C10	C14	1.522775
C10	H28	1.093672
C10	H29	1.089537
C11	H32	1.090840
C11	H30	1.090351
C11	H31	1.088074
C12	H33	1.090916
C12	H35	1.090327
C12	H34	1.087982
C13	H36	1.091793
C13	H38	1.090640
C13	H37	1.087995
C14	C16	1.532511
C14	H40	1.093572
C14	H39	1.092943
C16	C17	1.502989
C16	H41	1.092997
C16	H42	1.092705
C17	C20	1.393660
C17	C21	1.391827
C18	C22	1.360849
C18	H43	1.077258
C19	H44	1.078489
C20	C23	1.386119
C20	H45	1.083811
C21	C24	1.387886
C21	H46	1.083406
C22	H47	1.078744
C23	C25	1.386442
C23	H48	1.081817
C24	C25	1.384724
C24	H49	1.081781

Solvation input


CPCM Dielectric	-0.03194055Eh
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	-1513.52082828	Eh
Nuclear Repulsion	2383.59579793	Eh
Electronic Energy	-3897.11662621	Eh
One Electron Energy	-6803.92013038	Eh
Two Electron Energy	2906.80350417	Eh
Potential Energy	-3021.67633715	Eh
Kinetic Energy	1508.15550887	Eh
Virial Ratio	2.00355754
Dispersion correction	-0.029151669	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	26.70554	-25.83050	0.87504
y	-10.15164	11.45693	1.30529
z	-7.57336	6.34274	-1.23062
μ [Debye]			5.07336

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1513.52082828	Eh
Final Single Point Energy	-1513.54997995
CPCM Dielectric	-0.03194055	Eh
Nuclear Repulsion	2383.59579793	Eh
Dispersion correction	-0.029151669	Eh

Report data

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