oxpoconazole_CONF85_octanol

Title:	oxpoconazole_CONF85_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/435719
Program:	Orca 4.2.1 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C19H24ClN3O2
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

49
oxpoconazole_CONF85_octanol
Cl	-5.570300	2.564692	-2.330757
O	2.816680	1.406062	0.926997
O	1.845042	-2.068425	-1.652892
N	2.527697	-0.584585	-0.080488
N	1.355531	-2.539845	0.509884
N	-0.193231	-3.752848	1.496028
C	2.439381	0.090464	1.251839
C	3.227015	0.286875	-1.057149
C	3.779421	1.336264	-0.095526
C	1.035087	0.159227	1.847592
C	3.426861	-0.486803	2.263151
C	4.361091	-0.420179	-1.783655
C	2.253844	0.938919	-2.036964
C	-0.050031	0.692731	0.924717
C	1.933547	-1.706647	-0.498791
C	-1.418757	0.698546	1.608802
C	-2.494497	1.162505	0.669762
C	2.004497	-3.313911	1.440552
C	0.037248	-2.868507	0.570364
C	-3.246986	0.249458	-0.063455
C	-2.721317	2.520451	0.458494
C	1.027199	-4.047508	2.039806
C	-4.195060	0.668522	-0.985409
C	-3.663901	2.960409	-0.458181
C	-4.392861	2.026052	-1.177248
H	4.764232	1.047324	0.292805
H	3.876003	2.317622	-0.559848
H	1.112792	0.808344	2.725247
H	0.751982	-0.817571	2.242792
H	3.535518	0.213617	3.092052
H	4.412699	-0.656849	1.830101
H	3.079843	-1.426783	2.683973
H	4.983903	-0.989040	-1.091831
H	4.997426	0.326425	-2.262620
H	4.005405	-1.092582	-2.561094
H	2.800003	1.625912	-2.685408
H	1.760367	0.209155	-2.675078
H	1.486968	1.514698	-1.517663
H	0.193420	1.708028	0.603803
H	-0.120069	0.096024	0.011170
H	-1.382640	1.345765	2.489091
H	-1.651161	-0.306597	1.971707
H	3.074142	-3.306983	1.559536
H	-0.697790	-2.417010	-0.078245
H	-3.098230	-0.813781	0.084788
H	-2.154453	3.254682	1.018863
H	1.140724	-4.778380	2.824993
H	-4.769568	-0.057924	-1.544483
H	-3.825798	4.019498	-0.607714

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	1.734093
O2	C7	1.406654
O2	C9	1.406163
O3	C15	1.212710
N4	C7	1.496191
N4	C15	1.336793
N4	C8	1.484033
N5	C18	1.373491
N5	C15	1.430296
N5	C19	1.359980
N6	C19	1.300782
N6	C22	1.368199
C7	C11	1.526796
C7	C10	1.526988
C8	C9	1.526790
C8	C13	1.527174
C8	C12	1.521139
C9	H27	1.089948
C9	H26	1.097333
C10	C14	1.521120
C10	H29	1.091085
C10	H28	1.094381
C11	H32	1.086773
C11	H31	1.090103
C11	H30	1.090629
C12	H35	1.087681
C12	H33	1.090925
C12	H34	1.091672
C13	H36	1.091205
C13	H38	1.090547
C13	H37	1.087780
C14	H39	1.092283
C14	C16	1.530169
C14	H40	1.093404
C16	H41	1.093209
C16	C17	1.501423
C16	H42	1.093629
C17	C21	1.392874
C17	C20	1.391942
C18	H43	1.076265
C18	C22	1.361022
C19	H44	1.079270
C20	H45	1.083781
C20	C23	1.387248
C21	C24	1.386478
C21	H46	1.083717
C22	H47	1.078694
C23	H48	1.081826
C23	C25	1.385213
C24	H49	1.081776
C24	C25	1.386168

Solvation input


CPCM Dielectric	-0.03099818Eh
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	-1513.52265156	Eh
Nuclear Repulsion	2420.68143242	Eh
Electronic Energy	-3934.20408398	Eh
One Electron Energy	-6878.26357247	Eh
Two Electron Energy	2944.05948850	Eh
Potential Energy	-3021.68265360	Eh
Kinetic Energy	1508.16000204	Eh
Virial Ratio	2.00355576
Dispersion correction	-0.029753043	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	34.24438	-31.41842	2.82596
y	-1.61555	3.03416	1.41861
z	10.50694	-9.33063	1.17631
μ [Debye]			8.57540

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1513.52265156	Eh
Final Single Point Energy	-1513.5524046
CPCM Dielectric	-0.03099818	Eh
Nuclear Repulsion	2420.68143242	Eh
Dispersion correction	-0.029753043	Eh

Report data

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