oxpoconazole_CONF277_octanol

Title:	oxpoconazole_CONF277_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/212095
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_CONF277_octanol
Cl	-6.409534	4.745259	0.505548
O	1.804850	1.047511	0.160189
O	1.322283	-2.927359	1.183572
N	2.310464	-1.152305	0.169365
N	3.131001	-3.329833	-0.126062
N	4.055557	-4.659202	-1.615885
C	1.276179	-0.172847	0.619358
C	3.499538	-0.439609	-0.371038
C	3.204423	0.946909	0.202061
C	-0.050544	-0.405663	-0.099302
C	1.136397	-0.136756	2.140386
C	4.838460	-0.935424	0.155194
C	3.493994	-0.377392	-1.895128
C	-1.099355	0.667072	0.175490
C	2.178296	-2.447634	0.470590
C	-2.364670	0.436583	-0.653560
C	-3.399601	1.492505	-0.390617
C	3.961987	-4.172426	0.569952
C	3.212660	-3.684181	-1.436478
C	-4.360517	1.324856	0.602932
C	-3.391007	2.691792	-1.098802
C	4.538204	-4.965941	-0.372572
C	-5.288618	2.316350	0.885863
C	-4.309391	3.695934	-0.831561
C	-5.253474	3.497907	0.163328
H	3.591295	1.043203	1.225126
H	3.637879	1.746560	-0.398541
H	-0.449828	-1.378430	0.192109
H	0.148946	-0.453099	-1.174343
H	0.565347	-0.978807	2.521624
H	0.620810	0.777946	2.433358
H	2.107966	-0.139063	2.636736
H	4.810118	-1.126191	1.228661
H	5.584866	-0.157380	-0.017103
H	5.197073	-1.829724	-0.350500
H	4.280650	0.297141	-2.236557
H	3.691822	-1.346417	-2.347828
H	2.544879	-0.007070	-2.283745
H	-1.370018	0.673751	1.234699
H	-0.700996	1.658939	-0.051916
H	-2.774194	-0.550914	-0.425374
H	-2.105112	0.429674	-1.715613
H	4.083727	-4.110618	1.638315
H	2.604504	-3.220459	-2.196864
H	-4.393040	0.402039	1.170034
H	-2.656824	2.850678	-1.879970
H	5.275752	-5.738544	-0.221445
H	-6.029196	2.163895	1.659573
H	-4.287283	4.618521	-1.396070

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	1.734784
O2	C7	1.406984
O2	C9	1.403809
O3	C15	1.212946
N4	C7	1.493846
N4	C8	1.487907
N4	C15	1.336444
N5	C15	1.428956
N5	C18	1.372930
N5	C19	1.359934
N6	C22	1.368526
N6	C19	1.301279
C7	C11	1.527864
C7	C10	1.526719
C8	C9	1.529041
C8	C13	1.525369
C8	C12	1.521665
C9	H26	1.098000
C9	H27	1.089976
C10	C14	1.525213
C10	H29	1.094422
C10	H28	1.091157
C11	H32	1.091016
C11	H31	1.090111
C11	H30	1.086504
C12	H34	1.091861
C12	H33	1.090654
C12	H35	1.088165
C13	H36	1.091053
C13	H38	1.090404
C13	H37	1.087696
C14	C16	1.530187
C14	H39	1.093264
C14	H40	1.092796
C16	C17	1.501730
C16	H42	1.093332
C16	H41	1.093128
C17	C21	1.392799
C17	C20	1.392338
C18	C22	1.360163
C18	H43	1.077052
C19	H44	1.078461
C20	C23	1.387257
C20	H45	1.083630
C21	C24	1.386776
C21	H46	1.083740
C22	H47	1.078764
C23	C25	1.385413
C23	H48	1.081816
C24	C25	1.385753
C24	H49	1.081816

Solvation input


CPCM Dielectric	-0.03185782Eh
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	-1513.52365515	Eh
Nuclear Repulsion	2303.22476844	Eh
Electronic Energy	-3816.74842359	Eh
One Electron Energy	-6643.28531632	Eh
Two Electron Energy	2826.53689273	Eh
Potential Energy	-3021.67744668	Eh
Kinetic Energy	1508.15379153	Eh
Virial Ratio	2.00356055
Dispersion correction	-0.027027233	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	31.08759	-29.48605	1.60155
y	-10.41532	11.70071	1.28539
z	-1.53185	1.79173	0.25987
μ [Debye]			5.26140

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1513.52365515	Eh
Final Single Point Energy	-1513.55068238
CPCM Dielectric	-0.03185782	Eh
Nuclear Repulsion	2303.22476844	Eh
Dispersion correction	-0.027027233	Eh

Report data

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