oxpoconazole_CONF137_octanol

Title:	oxpoconazole_CONF137_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/212198
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_CONF137_octanol
Cl	-5.994430	1.467565	-2.026485
O	2.908529	1.641442	-0.270944
O	1.906216	-1.281023	2.464168
N	2.362885	-0.434752	0.409809
N	1.605071	-2.642442	0.672660
N	1.542573	-4.826450	0.414745
C	2.609073	0.946780	0.914028
C	2.789586	-0.560904	-1.008874
C	3.576664	0.748171	-1.124500
C	1.370662	1.587853	1.536419
C	3.798211	1.004875	1.869557
C	3.710790	-1.740619	-1.284617
C	1.619961	-0.546015	-1.987380
C	0.106330	1.510344	0.693965
C	1.980450	-1.392146	1.258526
C	-1.084454	2.176329	1.386027
C	-2.337690	2.029500	0.571743
C	0.429944	-2.922111	0.017507
C	2.220307	-3.831084	0.907837
C	-2.716481	3.001391	-0.349884
C	-3.119358	0.880843	0.673268
C	0.418579	-4.274128	-0.135723
C	-3.837949	2.839595	-1.150634
C	-4.243284	0.699044	-0.118026
C	-4.592330	1.684140	-1.028334
H	4.623788	0.606901	-0.826668
H	3.567303	1.148346	-2.138287
H	1.622905	2.635865	1.726127
H	1.192363	1.142655	2.516032
H	4.028661	2.048226	2.089033
H	4.690353	0.546629	1.440509
H	3.588256	0.505408	2.811413
H	4.464866	-1.861919	-0.505961
H	4.237879	-1.558556	-2.223258
H	3.176089	-2.680653	-1.406154
H	1.016130	-1.448481	-1.924049
H	0.970316	0.315385	-1.836191
H	2.005935	-0.494909	-3.006711
H	0.265658	1.985294	-0.276907
H	-0.151899	0.467236	0.490676
H	-0.867549	3.234520	1.552675
H	-1.229446	1.726656	2.372083
H	-0.290574	-2.164549	-0.240437
H	3.166382	-3.893032	1.423211
H	-2.128714	3.906246	-0.449872
H	-2.850803	0.108430	1.384576
H	-0.343285	-4.875654	-0.606225
H	-4.116417	3.608090	-1.859267
H	-4.837644	-0.199730	-0.021712

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	1.734674
O2	C7	1.405841
O2	C9	1.404598
O3	C15	1.213026
N4	C7	1.491132
N4	C8	1.486825
N4	C15	1.335358
N5	C15	1.430870
N5	C18	1.374177
N5	C19	1.358931
N6	C22	1.368005
N6	C19	1.301237
C7	C10	1.527091
C7	C11	1.526584
C8	C9	1.531842
C8	C13	1.525031
C8	C12	1.521965
C9	H26	1.097784
C9	H27	1.089950
C10	C14	1.521273
C10	H28	1.094507
C10	H29	1.090703
C11	H31	1.090866
C11	H30	1.090806
C11	H32	1.086573
C12	H34	1.091795
C12	H33	1.090711
C12	H35	1.088274
C13	H38	1.091157
C13	H37	1.089452
C13	H36	1.087689
C14	C16	1.529854
C14	H40	1.093656
C14	H39	1.092500
C16	C17	1.501738
C16	H42	1.093405
C16	H41	1.092972
C17	C21	1.393099
C17	C20	1.391924
C18	C22	1.360720
C18	H43	1.076839
C19	H44	1.079123
C20	C23	1.387469
C20	H45	1.083619
C21	C24	1.386509
C21	H46	1.083837
C22	H47	1.078723
C23	C25	1.385325
C23	H48	1.081799
C24	C25	1.385968
C24	H49	1.081820

Solvation input


CPCM Dielectric	-0.03105508Eh
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	-1513.52311276	Eh
Nuclear Repulsion	2398.63361097	Eh
Electronic Energy	-3912.15672373	Eh
One Electron Energy	-6833.94635666	Eh
Two Electron Energy	2921.78963293	Eh
Potential Energy	-3021.68233014	Eh
Kinetic Energy	1508.15921738	Eh
Virial Ratio	2.00355658
Dispersion correction	-0.028829165	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	32.34568	-30.69033	1.65534
y	2.61569	-0.82655	1.78914
z	2.95652	-3.99811	-1.04158
μ [Debye]			6.73748

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1513.52311276	Eh
Final Single Point Energy	-1513.55194193
CPCM Dielectric	-0.03105508	Eh
Nuclear Repulsion	2398.63361097	Eh
Dispersion correction	-0.028829165	Eh

Report data

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