oxpoconazole_CONF192_octanol

Title:	oxpoconazole_CONF192_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/212152
Program:	Orca 4.2.1 - RELEASE
Author:	Pla Terrada, Paula
Formula:	C19H24ClN3O2
Calculation type:	Single point
Method:

JOB |

Atomic coordinates [Å]

49
oxpoconazole_CONF192_octanol
Cl	-4.997801	1.445494	-2.377167
O	2.034916	1.574401	-0.316403
O	1.886715	-1.582238	2.347030
N	1.932819	-0.597255	0.301904
N	1.762938	-2.925337	0.522483
N	0.845226	-4.687553	-0.422276
C	1.851336	0.793905	0.840618
C	2.273999	-0.573266	-1.145302
C	2.839341	0.845065	-1.206827
C	0.448922	1.069409	1.376301
C	2.956604	1.106021	1.846922
C	3.340049	-1.571806	-1.570037
C	1.040558	-0.668822	-2.039321
C	0.190943	2.522202	1.755912
C	1.872123	-1.640204	1.135517
C	-1.266908	2.757141	2.167973
C	-2.237267	2.448227	1.061922
C	2.631202	-3.969203	0.725851
C	0.694925	-3.422890	-0.156048
C	-3.029590	1.304645	1.089268
C	-2.326258	3.279353	-0.053195
C	2.055371	-5.037779	0.111969
C	-3.881808	0.987859	0.040338
C	-3.170303	2.981830	-1.111260
C	-3.941801	1.831202	-1.055739
H	3.897712	0.861005	-0.913171
H	2.757836	1.284108	-2.201564
H	0.266535	0.434756	2.245718
H	-0.263336	0.760988	0.606358
H	3.043087	2.187500	1.955341
H	3.925831	0.731128	1.515491
H	2.753890	0.688396	2.828738
H	2.953893	-2.577347	-1.724826
H	4.165758	-1.617871	-0.859066
H	3.752775	-1.245072	-2.526617
H	0.582350	-1.654685	-2.011903
H	0.281772	0.065771	-1.768788
H	1.326805	-0.483053	-3.075669
H	0.831753	2.818616	2.589984
H	0.437457	3.184255	0.922207
H	-1.378347	3.799783	2.475881
H	-1.501175	2.148349	3.044905
H	3.565898	-3.849157	1.247268
H	-0.170799	-2.822164	-0.384658
H	-2.984406	0.638516	1.942745
H	-1.725576	4.179984	-0.104579
H	2.447556	-6.039150	0.027472
H	-4.486274	0.091677	0.082711
H	-3.223519	3.641221	-1.967204

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	1.734958
O2	C7	1.407684
O2	C9	1.404238
O3	C15	1.212987
N4	C7	1.494048
N4	C8	1.487072
N4	C15	1.336539
N5	C15	1.428040
N5	C18	1.372916
N5	C19	1.359638
N6	C22	1.368403
N6	C19	1.301092
C7	C11	1.526984
C7	C10	1.526311
C8	C9	1.528090
C8	C13	1.526361
C8	C12	1.521166
C9	H26	1.098470
C9	H27	1.090369
C10	C14	1.523570
C10	H29	1.093274
C10	H28	1.091758
C11	H31	1.090776
C11	H30	1.090335
C11	H32	1.086032
C12	H35	1.091853
C12	H34	1.090595
C12	H33	1.088204
C13	H38	1.091084
C13	H37	1.090216
C13	H36	1.087489
C14	C16	1.533075
C14	H39	1.092783
C14	H40	1.092770
C16	C17	1.503454
C16	H42	1.092940
C16	H41	1.092853
C17	C21	1.393620
C17	C20	1.391511
C18	C22	1.360253
C18	H43	1.077007
C19	H44	1.078245
C20	C23	1.388122
C20	H45	1.083602
C21	C24	1.385797
C21	H46	1.083788
C22	H47	1.078746
C23	C25	1.384273
C23	H48	1.081812
C24	C25	1.386447
C24	H49	1.081790

Solvation input


CPCM Dielectric	-0.03075094Eh
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	-1513.52202586	Eh
Nuclear Repulsion	2419.82336084	Eh
Electronic Energy	-3933.34538670	Eh
One Electron Energy	-6876.71074295	Eh
Two Electron Energy	2943.36535625	Eh
Potential Energy	-3021.67970590	Eh
Kinetic Energy	1508.15768004	Eh
Virial Ratio	2.00355689
Dispersion correction	-0.028704213	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	26.80993	-24.92116	1.88876
y	4.56199	-2.78373	1.77826
z	6.71214	-7.07553	-0.36338
μ [Debye]			6.65819

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1513.52202586	Eh
CPCM Dielectric	-0.03075094	Eh
Nuclear Repulsion	2419.82336084	Eh
Dispersion correction	-0.028704213	Eh

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