oxpoconazole_CONF13_water

Title:	oxpoconazole_CONF13_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/435711
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_CONF13_water
Cl	-4.484073	-1.218694	0.491771
O	3.345855	1.607044	0.445975
O	0.041530	-0.596805	1.566447
N	1.806671	-0.023808	0.254789
N	0.341405	-1.760482	-0.350583
N	-0.282750	-3.772588	-0.993248
C	2.193533	1.139260	1.105307
C	2.930022	-0.405580	-0.646682
C	4.027667	0.473433	-0.036356
C	1.147472	2.246081	1.099468
C	2.541396	0.724218	2.534697
C	3.327648	-1.871970	-0.549586
C	2.718431	0.003511	-2.101009
C	0.770164	2.785916	-0.276871
C	0.719307	-0.739656	0.570392
C	-0.653657	3.355173	-0.310517
C	-1.677437	2.271393	-0.120670
C	-0.075761	-1.637769	-1.652853
C	0.176038	-3.063240	-0.002774
C	-1.934973	1.367043	-1.148922
C	-2.330236	2.083446	1.093480
C	-0.452468	-2.888755	-2.027309
C	-2.796433	0.296383	-0.973049
C	-3.196835	1.017729	1.291199
C	-3.415096	0.127069	0.254865
H	4.560021	-0.051568	0.765863
H	4.761294	0.787135	-0.777856
H	1.528065	3.058403	1.724602
H	0.266765	1.867914	1.617769
H	1.656037	0.470167	3.110133
H	3.033743	1.559562	3.033680
H	3.215906	-0.131969	2.566572
H	4.335936	-1.986670	-0.950854
H	2.682709	-2.527728	-1.131846
H	3.343948	-2.220681	0.483811
H	3.646856	-0.158734	-2.649949
H	1.953579	-0.588158	-2.595999
H	2.458388	1.057485	-2.197326
H	1.473242	3.560897	-0.586182
H	0.834327	1.997143	-1.030252
H	-0.811445	3.850061	-1.271464
H	-0.768726	4.121669	0.459655
H	-0.114073	-0.695690	-2.168958
H	0.433301	-3.432430	0.977593
H	-1.450907	1.495192	-2.110531
H	-2.158606	2.774777	1.909539
H	-0.849053	-3.195585	-2.981649
H	-2.974975	-0.399177	-1.781512
H	-3.688429	0.885783	2.245502

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	1.734910
O2	C9	1.408043
O2	C7	1.407617
O3	C15	1.213224
N4	C15	1.339554
N4	C8	1.490073
N4	C7	1.491902
N5	C15	1.425865
N5	C19	1.358490
N5	C18	1.372951
N6	C22	1.370856
N6	C19	1.301806
C7	C11	1.528537
C7	C10	1.522935
C8	C9	1.532966
C8	C12	1.522443
C8	C13	1.525514
C9	H27	1.089238
C9	H26	1.096623
C10	H28	1.093394
C10	C14	1.525809
C10	H29	1.089629
C11	H31	1.090500
C11	H32	1.090429
C11	H30	1.086061
C12	H35	1.090768
C12	H33	1.091246
C12	H34	1.088573
C13	H37	1.086318
C13	H36	1.090702
C13	H38	1.089844
C14	H39	1.091140
C14	H40	1.092640
C14	C16	1.533770
C16	H42	1.092667
C16	H41	1.092351
C16	C17	1.502913
C17	C20	1.393369
C17	C21	1.391270
C18	H43	1.074870
C18	C22	1.359077
C19	H44	1.078705
C20	C23	1.385409
C20	H45	1.084174
C21	H46	1.083212
C21	C24	1.387746
C22	H47	1.078049
C23	H48	1.081339
C23	C25	1.385346
C24	H49	1.081558
C24	C25	1.383800

Solvation input


CPCM Dielectric	-0.03749931Eh
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	-1513.50918239	Eh
Nuclear Repulsion	2575.50393904	Eh
Electronic Energy	-4089.01312143	Eh
One Electron Energy	-7188.80292711	Eh
Two Electron Energy	3099.78980568	Eh
Potential Energy	-3021.68967853	Eh
Kinetic Energy	1508.18049614	Eh
Virial Ratio	2.00353319
Dispersion correction	-0.034186946	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	31.91875	-29.09466	2.82409
y	13.27487	-11.25570	2.01917
z	-4.25172	3.38737	-0.86436
μ [Debye]			9.09369

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1513.50918239	Eh
Final Single Point Energy	-1513.54336934
CPCM Dielectric	-0.03749931	Eh
Nuclear Repulsion	2575.50393904	Eh
Dispersion correction	-0.034186946	Eh

Report data

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