oxpoconazole_CONF354_octanol

Title:	oxpoconazole_CONF354_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/212043
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_CONF354_octanol
Cl	-5.563916	4.166940	1.578816
O	1.736059	1.106634	1.079058
O	0.513614	-2.752540	0.239339
N	1.922056	-0.975532	0.203009
N	2.515837	-3.019232	-0.797011
N	4.126536	-4.468354	-1.177714
C	1.045464	-0.122566	1.053891
C	3.130672	-0.228366	-0.223605
C	2.599732	1.189437	-0.026168
C	-0.369166	0.066210	0.491247
C	0.980397	-0.638614	2.483917
C	4.312414	-0.478737	0.709065
C	3.532628	-0.415790	-1.679256
C	-0.478821	0.509920	-0.961257
C	1.565313	-2.233268	-0.068321
C	-1.921588	0.465244	-1.475795
C	-2.848290	1.379924	-0.725304
C	2.336529	-3.468517	-2.081451
C	3.596347	-3.672528	-0.294344
C	-3.729191	0.890815	0.234923
C	-2.826524	2.754490	-0.954060
C	3.354495	-4.344765	-2.299751
C	-4.564974	1.737398	0.949566
C	-3.653756	3.617561	-0.252378
C	-4.519202	3.098291	0.698194
H	3.397828	1.897476	0.201078
H	2.083097	1.541027	-0.926858
H	-0.847197	0.807721	1.137656
H	-0.929923	-0.857389	0.632228
H	1.978885	-0.800990	2.890533
H	0.425106	-1.571581	2.550081
H	0.471998	0.092175	3.114207
H	4.677335	-1.501733	0.643809
H	4.063160	-0.273477	1.750430
H	5.141750	0.173646	0.432179
H	4.170629	0.422135	-1.967289
H	4.109216	-1.321115	-1.856132
H	2.670133	-0.410107	-2.346660
H	-0.092451	1.524764	-1.084514
H	0.122459	-0.133359	-1.609723
H	-2.291729	-0.561553	-1.419031
H	-1.920533	0.736112	-2.534392
H	1.536265	-3.117920	-2.711497
H	3.923203	-3.546091	0.725675
H	-3.772285	-0.173346	0.433687
H	-2.155548	3.166876	-1.698655
H	3.570757	-4.891461	-3.204238
H	-5.243176	1.334632	1.689909
H	-3.624760	4.680918	-0.449487

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	1.734628
O2	C7	1.410137
O2	C9	1.405102
O3	C15	1.212588
N4	C7	1.489955
N4	C8	1.483580
N4	C15	1.335210
N5	C15	1.432559
N5	C18	1.372514
N5	C19	1.359033
N6	C22	1.367585
N6	C19	1.301838
C7	C10	1.534074
C7	C11	1.521681
C8	C9	1.526776
C8	C12	1.526130
C8	C13	1.521715
C9	H27	1.096253
C9	H26	1.090833
C10	C14	1.522718
C10	H28	1.093708
C10	H29	1.089660
C11	H32	1.090774
C11	H30	1.090266
C11	H31	1.087728
C12	H35	1.090902
C12	H34	1.090275
C12	H33	1.088093
C13	H36	1.091845
C13	H38	1.090577
C13	H37	1.087820
C14	C16	1.532424
C14	H40	1.093551
C14	H39	1.092878
C16	C17	1.502882
C16	H41	1.092949
C16	H42	1.092702
C17	C21	1.393641
C17	C20	1.391851
C18	C22	1.360779
C18	H43	1.077172
C19	H44	1.078545
C20	C23	1.387786
C20	H45	1.083422
C21	C24	1.386204
C21	H46	1.083832
C22	H47	1.078769
C23	C25	1.384671
C23	H48	1.081798
C24	C25	1.386443
C24	H49	1.081860

Solvation input


CPCM Dielectric	-0.03203515Eh
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	-1513.52075621	Eh
Nuclear Repulsion	2382.86631825	Eh
Electronic Energy	-3896.38707446	Eh
One Electron Energy	-6802.45608285	Eh
Two Electron Energy	2906.06900838	Eh
Potential Energy	-3021.67741715	Eh
Kinetic Energy	1508.15666093	Eh
Virial Ratio	2.00355672
Dispersion correction	-0.029136501	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	27.75246	-26.75098	1.00149
y	-8.35213	9.91071	1.55858
z	-6.98851	6.08387	-0.90464
μ [Debye]			5.24038

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1513.52075621	Eh
Final Single Point Energy	-1513.54989272
CPCM Dielectric	-0.03203515	Eh
Nuclear Repulsion	2382.86631825	Eh
Dispersion correction	-0.029136501	Eh

Report data

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