oxpoconazole_CONF314_water

Title:	oxpoconazole_CONF314_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/211879
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_CONF314_water
Cl	-6.449747	3.708817	1.283855
O	2.144224	0.963865	0.848588
O	4.386640	-2.465280	-0.852296
N	2.936144	-0.823619	-0.266196
N	2.254914	-3.072206	-0.358021
N	1.278930	-4.900173	0.383701
C	1.712326	-0.309049	0.427432
C	3.911642	0.274092	-0.477133
C	3.019725	1.464825	-0.134790
C	0.539099	-0.181934	-0.550956
C	1.343544	-1.080536	1.683834
C	5.073471	0.191248	0.510555
C	4.401762	0.372053	-1.913382
C	-0.652327	0.582314	0.012933
C	3.284741	-2.087989	-0.506574
C	-1.778122	0.687533	-1.017375
C	-2.960708	1.436211	-0.474719
C	1.256632	-3.367208	-1.255099
C	2.235098	-4.040430	0.592678
C	-3.998076	0.767674	0.169979
C	-3.025636	2.824904	-0.558591
C	0.666415	-4.493401	-0.772399
C	-5.073185	1.455646	0.713598
C	-4.091134	3.532022	-0.021639
C	-5.108942	2.836930	0.611973
H	3.582026	2.299063	0.283072
H	2.475621	1.827227	-1.015341
H	0.207537	-1.180700	-0.836009
H	0.877026	0.300140	-1.472911
H	0.758720	-1.972473	1.472695
H	0.730081	-0.445458	2.322424
H	2.229595	-1.361096	2.253158
H	5.681134	-0.696772	0.353697
H	4.719966	0.188433	1.542435
H	5.719486	1.060617	0.382054
H	3.574569	0.313590	-2.621484
H	4.888848	1.338243	-2.055307
H	5.127401	-0.398813	-2.161448
H	-1.037706	0.083874	0.906306
H	-0.351336	1.586964	0.318654
H	-2.084433	-0.315812	-1.323810
H	-1.402337	1.188963	-1.912853
H	1.085830	-2.788770	-2.147038
H	2.931500	-4.051841	1.416525
H	-3.974072	-0.312474	0.249588
H	-2.233044	3.370881	-1.056122
H	-0.162178	-5.034118	-1.200396
H	-5.871390	0.917547	1.206552
H	-4.125038	4.610122	-0.100918

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	1.734754
O2	C9	1.408721
O2	C7	1.408623
O3	C15	1.214929
N4	C7	1.497876
N4	C8	1.483597
N4	C15	1.333392
N5	C15	1.432234
N5	C18	1.374170
N5	C19	1.357085
N6	C22	1.370111
N6	C19	1.302723
C7	C10	1.532926
C7	C11	1.519782
C8	C12	1.527166
C8	C9	1.526617
C8	C13	1.520732
C9	H27	1.096702
C9	H26	1.089378
C10	C14	1.523661
C10	H29	1.093888
C10	H28	1.090285
C11	H32	1.089922
C11	H31	1.089706
C11	H30	1.087267
C12	H34	1.090757
C12	H35	1.090711
C12	H33	1.087400
C13	H37	1.091292
C13	H36	1.090447
C13	H38	1.087347
C14	C16	1.529712
C14	H39	1.093195
C14	H40	1.092420
C16	C17	1.501168
C16	H42	1.092944
C16	H41	1.092900
C17	C21	1.392738
C17	C20	1.392376
C18	C22	1.360024
C18	H43	1.076717
C19	H44	1.078809
C20	C23	1.387331
C20	H45	1.083344
C21	C24	1.386946
C21	H46	1.083434
C22	H47	1.078018
C23	C25	1.385479
C23	H48	1.081520
C24	C25	1.385839
C24	H49	1.081543

Solvation input


CPCM Dielectric	-0.03927781Eh
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	-1513.51171709	Eh
Nuclear Repulsion	2335.22761772	Eh
Electronic Energy	-3848.73933481	Eh
One Electron Energy	-6706.81967652	Eh
Two Electron Energy	2858.08034171	Eh
Potential Energy	-3021.67723930	Eh
Kinetic Energy	1508.16552222	Eh
Virial Ratio	2.00354483
Dispersion correction	-0.027565365	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	30.74810	-30.29697	0.45114
y	-4.27137	6.40776	2.13638
z	-6.67612	5.68285	-0.99326
μ [Debye]			6.09726

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1513.51171709	Eh
Final Single Point Energy	-1513.53928245
CPCM Dielectric	-0.03927781	Eh
Nuclear Repulsion	2335.22761772	Eh
Dispersion correction	-0.027565365	Eh

Report data

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