oxpoconazole_CONF36_octanol

Title:	oxpoconazole_CONF36_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/212040
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_CONF36_octanol
Cl	-3.342591	3.209731	-3.150288
O	1.673269	1.241263	0.678520
O	2.393498	-2.629217	-1.341327
N	1.652848	-0.832537	-0.174969
N	1.770857	-2.961957	0.817041
N	0.777055	-4.371640	2.183942
C	1.366664	-0.069807	1.082157
C	1.713604	0.094134	-1.333902
C	1.247307	1.382742	-0.653390
C	-0.119709	-0.186834	1.448038
C	2.283606	-0.392415	2.246442
C	3.141091	0.272746	-1.845718
C	0.758692	-0.291334	-2.453064
C	-0.608215	0.858956	2.448850
C	1.968525	-2.120189	-0.326016
C	-2.122988	1.087497	2.352491
C	-2.512448	1.632703	1.006855
C	2.770959	-3.635935	1.472744
C	0.591346	-3.464060	1.269376
C	-3.113118	0.829447	0.041957
C	-2.195423	2.944965	0.659392
C	2.132973	-4.481415	2.326833
C	-3.375368	1.303870	-1.236139
C	-2.452223	3.439854	-0.609314
C	-3.035438	2.607747	-1.552543
H	1.712713	2.270506	-1.081752
H	0.158433	1.508580	-0.721817
H	-0.314246	-1.179396	1.853988
H	-0.705661	-0.123967	0.528131
H	2.204762	0.407687	2.984057
H	3.326484	-0.450870	1.933846
H	2.013462	-1.315919	2.752217
H	3.147230	1.027182	-2.634292
H	3.550640	-0.643072	-2.264728
H	3.806524	0.617323	-1.052411
H	0.671687	0.544543	-3.150575
H	1.100979	-1.155064	-3.019442
H	-0.241030	-0.502967	-2.068462
H	-0.363024	0.549433	3.467596
H	-0.104451	1.813974	2.287603
H	-2.421544	1.785130	3.138669
H	-2.654712	0.152488	2.546195
H	3.814147	-3.437472	1.293098
H	-0.358451	-3.149245	0.866824
H	-3.376528	-0.194033	0.281269
H	-1.731479	3.599052	1.388488
H	2.579953	-5.161393	3.035026
H	-3.834744	0.657038	-1.971477
H	-2.194502	4.460934	-0.856877

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	1.734796
O2	C7	1.405644
O2	C9	1.405505
O3	C15	1.212670
N4	C7	1.498007
N4	C8	1.485105
N4	C15	1.334359
N5	C15	1.433257
N5	C18	1.372733
N5	C19	1.359397
N6	C22	1.367838
N6	C19	1.301776
C7	C10	1.535210
C7	C11	1.516713
C8	C9	1.530046
C8	C12	1.526950
C8	C13	1.520844
C9	H27	1.098255
C9	H26	1.090056
C10	C14	1.527724
C10	H29	1.092484
C10	H28	1.089871
C11	H30	1.091080
C11	H31	1.090288
C11	H32	1.087035
C12	H33	1.091357
C12	H35	1.091270
C12	H34	1.087209
C13	H36	1.092146
C13	H38	1.091857
C13	H37	1.088106
C14	C16	1.534944
C14	H39	1.092596
C14	H40	1.091713
C16	C17	1.503218
C16	H42	1.092929
C16	H41	1.092659
C17	C21	1.394011
C17	C20	1.391780
C18	C22	1.360636
C18	H43	1.076987
C19	H44	1.078550
C20	C23	1.388302
C20	H45	1.083590
C21	C24	1.385812
C21	H46	1.083815
C22	H47	1.078749
C23	C25	1.384110
C23	H48	1.081730
C24	C25	1.386442
C24	H49	1.081810

Solvation input


CPCM Dielectric	-0.03047572Eh
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	-1513.52029096	Eh
Nuclear Repulsion	2472.66035124	Eh
Electronic Energy	-3986.18064221	Eh
One Electron Energy	-6981.75078268	Eh
Two Electron Energy	2995.57014047	Eh
Potential Energy	-3021.67367308	Eh
Kinetic Energy	1508.15338212	Eh
Virial Ratio	2.00355860
Dispersion correction	-0.031119547	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	13.95509	-13.88022	0.07487
y	-2.48480	4.41833	1.93353
z	12.99715	-12.24549	0.75166
μ [Debye]			5.27638

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1513.52029096	Eh
Final Single Point Energy	-1513.55141051
CPCM Dielectric	-0.03047572	Eh
Nuclear Repulsion	2472.66035124	Eh
Dispersion correction	-0.031119547	Eh

Report data

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