oxpoconazole_CONF115_octanol

Title:	oxpoconazole_CONF115_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/212205
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_CONF115_octanol
Cl	-5.671771	4.032357	1.163218
O	1.164020	1.187910	0.510242
O	1.250647	-2.850873	1.389304
N	1.852711	-0.944097	0.311446
N	2.688342	-3.031084	-0.358379
N	3.194740	-4.250346	-2.119818
C	0.900971	-0.076263	1.063900
C	2.846143	-0.119381	-0.426160
C	2.535574	1.239043	0.212273
C	-0.564429	-0.432534	0.818851
C	1.204216	-0.061723	2.562024
C	4.296045	-0.495556	-0.150905
C	2.574662	-0.056864	-1.925938
C	-1.031008	-0.560467	-0.628728
C	1.873652	-2.262625	0.531072
C	-1.315610	0.741761	-1.388257
C	-2.397236	1.573770	-0.758549
C	3.719973	-3.853873	0.023077
C	2.399284	-3.333306	-1.653467
C	-3.740571	1.309113	-1.018320
C	-2.093747	2.613586	0.117289
C	4.031791	-4.575930	-1.086313
C	-4.752403	2.055371	-0.433250
C	-3.090862	3.371710	0.714061
C	-4.416185	3.085355	0.431170
H	3.141267	1.399441	1.113065
H	2.722471	2.069156	-0.468470
H	-1.164423	0.315122	1.345830
H	-0.767288	-1.371230	1.333846
H	0.587092	0.698315	3.043242
H	2.248946	0.173558	2.768653
H	0.981699	-1.016141	3.031677
H	4.627857	-1.365251	-0.714926
H	4.474010	-0.680175	0.909571
H	4.937053	0.336315	-0.449151
H	1.539454	0.206956	-2.142515
H	3.212374	0.704321	-2.377685
H	2.800427	-0.994151	-2.429901
H	-0.313345	-1.149182	-1.207352
H	-1.948969	-1.154276	-0.624026
H	-1.617599	0.473947	-2.403735
H	-0.407722	1.336111	-1.483775
H	4.144305	-3.828120	1.012792
H	1.580094	-2.873609	-2.184374
H	-4.010060	0.509387	-1.698519
H	-1.058838	2.840511	0.341743
H	4.814141	-5.310244	-1.197530
H	-5.788803	1.838198	-0.655220
H	-2.832328	4.177396	1.388139

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	1.734706
O2	C7	1.404943
O2	C9	1.404479
O3	C15	1.212738
N4	C7	1.491688
N4	C8	1.486986
N4	C15	1.336858
N5	C15	1.430165
N5	C18	1.373591
N5	C19	1.360936
N6	C22	1.369230
N6	C19	1.300460
C7	C11	1.528576
C7	C10	1.527866
C8	C9	1.532764
C8	C13	1.525433
C8	C12	1.522987
C9	H26	1.097277
C9	H27	1.089692
C10	C14	1.526286
C10	H28	1.093933
C10	H29	1.089735
C11	H30	1.090904
C11	H31	1.090648
C11	H32	1.086739
C12	H35	1.091719
C12	H34	1.091039
C12	H33	1.088388
C13	H37	1.090942
C13	H36	1.090029
C13	H38	1.087867
C14	C16	1.534171
C14	H39	1.093815
C14	H40	1.093290
C16	C17	1.502893
C16	H41	1.092757
C16	H42	1.089328
C17	C20	1.393583
C17	C21	1.392988
C18	C22	1.359905
C18	H43	1.077152
C19	H44	1.079007
C20	C23	1.386727
C20	H45	1.083908
C21	C24	1.387490
C21	H46	1.083010
C22	H47	1.078730
C23	C25	1.386049
C23	H48	1.081924
C24	C25	1.385102
C24	H49	1.081828

Solvation input


CPCM Dielectric	-0.02986145Eh
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	-1513.51923568	Eh
Nuclear Repulsion	2409.82228905	Eh
Electronic Energy	-3923.34152473	Eh
One Electron Energy	-6856.34172409	Eh
Two Electron Energy	2933.00019936	Eh
Potential Energy	-3021.67066750	Eh
Kinetic Energy	1508.15143181	Eh
Virial Ratio	2.00355919
Dispersion correction	-0.030413707	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	28.01716	-26.30595	1.71121
y	-8.00396	9.48248	1.47852
z	-5.15083	5.14326	-0.00757
μ [Debye]			5.74824

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1513.51923568	Eh
Final Single Point Energy	-1513.54964939
CPCM Dielectric	-0.02986145	Eh
Nuclear Repulsion	2409.82228905	Eh
Dispersion correction	-0.030413707	Eh

Report data

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