oxpoconazole_CONF21_water

Title:	oxpoconazole_CONF21_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/211914
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_CONF21_water
Cl	-5.307676	-0.898743	-0.135022
O	3.120973	1.572454	0.616257
O	2.215780	-1.973561	-1.883137
N	2.571130	-0.436059	-0.250359
N	0.598021	-1.708407	-0.313369
N	-0.876977	-2.655128	1.018365
C	2.074773	0.631587	0.683245
C	3.971840	-0.159855	-0.649825
C	4.323195	0.864118	0.423866
C	0.810396	1.306404	0.161180
C	1.927699	0.134028	2.119468
C	4.874620	-1.378889	-0.542229
C	4.056878	0.478954	-2.034701
C	0.360378	2.513941	0.975785
C	1.862503	-1.373187	-0.887253
C	-0.890510	3.162413	0.372019
C	-2.034169	2.195459	0.237311
C	-0.614092	-1.626207	-0.957684
C	0.379515	-2.350335	0.864666
C	-2.439228	1.728151	-1.008960
C	-2.679702	1.696448	1.367032
C	-1.508610	-2.192456	-0.106332
C	-3.451549	0.787666	-1.135950
C	-3.688886	0.752388	1.262953
C	-4.064387	0.304775	0.006278
H	4.657941	0.376612	1.347527
H	5.098912	1.558470	0.105127
H	-0.005307	0.585651	0.157223
H	0.976519	1.602426	-0.879566
H	0.981376	-0.375773	2.284555
H	1.956991	0.983464	2.801167
H	2.731157	-0.545344	2.402395
H	4.708140	-2.093575	-1.344834
H	4.744010	-1.890440	0.412033
H	5.914682	-1.055020	-0.603728
H	3.447457	1.380943	-2.098401
H	5.090389	0.759401	-2.241101
H	3.738576	-0.204827	-2.818053
H	0.141983	2.213814	2.003693
H	1.149112	3.266335	1.028566
H	-0.646534	3.577315	-0.608539
H	-1.185715	4.003753	1.003306
H	-0.726102	-1.150712	-1.917274
H	1.179289	-2.603994	1.541847
H	-1.953335	2.097226	-1.903926
H	-2.390529	2.043141	2.352162
H	-2.573176	-2.291418	-0.241556
H	-3.747738	0.433881	-2.114100
H	-4.175899	0.373833	2.151391

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	1.736142
O2	C7	1.408635
O2	C9	1.408578
O3	C15	1.215335
N4	C7	1.502616
N4	C8	1.482515
N4	C15	1.336411
N5	C15	1.428506
N5	C18	1.375179
N5	C19	1.359258
N6	C22	1.370390
N6	C19	1.302035
C7	C11	1.527067
C7	C10	1.525313
C8	C13	1.527478
C8	C9	1.524724
C8	C12	1.520734
C9	H26	1.096753
C9	H27	1.088787
C10	C14	1.524547
C10	H29	1.094705
C10	H28	1.088518
C11	H32	1.089559
C11	H31	1.089547
C11	H30	1.087510
C12	H35	1.091056
C12	H34	1.090578
C12	H33	1.087505
C13	H37	1.090595
C13	H36	1.090429
C13	H38	1.087434
C14	C16	1.532896
C14	H39	1.092871
C14	H40	1.091322
C16	C17	1.503696
C16	H42	1.092484
C16	H41	1.092320
C17	C21	1.393555
C17	C20	1.391273
C18	C22	1.358529
C18	H43	1.076780
C19	H44	1.078219
C20	C23	1.387599
C20	H45	1.083177
C21	C24	1.385833
C21	H46	1.083650
C22	H47	1.077673
C23	C25	1.383271
C23	H48	1.081512
C24	C25	1.385854
C24	H49	1.081576

Solvation input


CPCM Dielectric	-0.03697845Eh
Parameters:
Epsilon	78.3550
Refrac	1.0000
Epsilon function type	CPCM
Radii (Å):
Cl	2.3800
O	1.5200
N	1.8900
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-1513.51039269	Eh
Nuclear Repulsion	2504.45323951	Eh
Electronic Energy	-4017.96363220	Eh
One Electron Energy	-7046.16100717	Eh
Two Electron Energy	3028.19737497	Eh
Potential Energy	-3021.68037770	Eh
Kinetic Energy	1508.16998501	Eh
Virial Ratio	2.00354099
Dispersion correction	-0.032295088	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	34.64842	-32.31697	2.33145
y	13.56341	-11.13291	2.43050
z	2.92915	-2.31983	0.60931
μ [Debye]			8.69958

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1513.51039269	Eh
Final Single Point Energy	-1513.54268778
CPCM Dielectric	-0.03697845	Eh
Nuclear Repulsion	2504.45323951	Eh
Dispersion correction	-0.032295088	Eh

Report data

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