oxpoconazole_CONF4_octanol

Title:	oxpoconazole_CONF4_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/212009
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_CONF4_octanol
Cl	-4.494803	-1.238938	0.318972
O	3.354522	1.595565	0.435605
O	0.121205	-0.661972	1.643849
N	1.832185	-0.046167	0.276283
N	0.318852	-1.734394	-0.338437
N	-0.652129	-2.554524	-2.136951
C	2.220021	1.124228	1.115421
C	2.972921	-0.461840	-0.588877
C	4.055121	0.463137	-0.011585
C	1.158264	2.216197	1.118053
C	2.587667	0.730878	2.547555
C	3.374602	-1.918564	-0.402780
C	2.784893	-0.139386	-2.068864
C	0.778164	2.781594	-0.246713
C	0.753030	-0.772345	0.616579
C	-0.646059	3.355240	-0.259760
C	-1.676461	2.269618	-0.118276
C	-0.048695	-3.022729	-0.029722
C	-0.094147	-1.503357	-1.615696
C	-2.002570	1.468632	-1.210970
C	-2.269511	1.975596	1.106029
C	-0.619298	-3.514683	-1.159901
C	-2.870690	0.395438	-1.089663
C	-3.136609	0.902377	1.250598
C	-3.423565	0.114748	0.149471
H	4.601541	-0.025287	0.804546
H	4.782548	0.767883	-0.763352
H	1.518268	3.023064	1.762804
H	0.281067	1.811659	1.622471
H	1.708346	0.493090	3.139574
H	3.093851	1.571357	3.024623
H	3.255395	-0.130458	2.589203
H	3.424224	-2.194610	0.651656
H	4.367894	-2.071632	-0.828863
H	2.704658	-2.611855	-0.909181
H	2.445560	0.884985	-2.224711
H	3.741754	-0.250603	-2.581192
H	2.090763	-0.814460	-2.563151
H	1.480741	3.563521	-0.540703
H	0.840737	2.009387	-1.017618
H	-0.802720	3.892932	-1.197813
H	-0.757421	4.089853	0.542185
H	0.150020	-3.465353	0.931633
H	0.002348	-0.539379	-2.086671
H	-1.569676	1.682739	-2.181728
H	-2.049432	2.587301	1.972877
H	-1.007496	-4.507480	-1.325237
H	-3.104934	-0.217657	-1.949308
H	-3.576328	0.684230	2.214664

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	1.734574
O2	C9	1.404710
O2	C7	1.404066
O3	C15	1.211061
N4	C7	1.491440
N4	C8	1.490827
N4	C15	1.344512
N5	C15	1.423413
N5	C18	1.374846
N5	C19	1.362107
N6	C22	1.370259
N6	C19	1.299232
C7	C11	1.529999
C7	C10	1.523066
C8	C9	1.536231
C8	C13	1.526333
C8	C12	1.522506
C9	H26	1.096906
C9	H27	1.089575
C10	C14	1.525364
C10	H28	1.093774
C10	H29	1.089754
C11	H31	1.090973
C11	H32	1.090640
C11	H30	1.086386
C12	H34	1.091607
C12	H33	1.091100
C12	H35	1.088999
C13	H37	1.091069
C13	H36	1.090308
C13	H38	1.087134
C14	C16	1.535464
C14	H40	1.092938
C14	H39	1.091538
C16	C17	1.503436
C16	H42	1.093240
C16	H41	1.092519
C17	C20	1.393523
C17	C21	1.391790
C18	C22	1.358275
C18	H43	1.076851
C19	H44	1.077210
C20	C23	1.385674
C20	H45	1.084256
C21	C24	1.387284
C21	H46	1.083533
C22	H47	1.078740
C23	C25	1.385608
C23	H48	1.081548
C24	C25	1.383902
C24	H49	1.081834

Solvation input


CPCM Dielectric	-0.02935552Eh
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	-1513.51795520	Eh
Nuclear Repulsion	2576.19165085	Eh
Electronic Energy	-4089.70960605	Eh
One Electron Energy	-7190.41906094	Eh
Two Electron Energy	3100.70945490	Eh
Potential Energy	-3021.67914126	Eh
Kinetic Energy	1508.16118606	Eh
Virial Ratio	2.00355185
Dispersion correction	-0.034075777	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	32.48165	-29.60054	2.88111
y	11.35578	-10.35069	1.00509
z	-1.38682	1.55028	0.16346
μ [Debye]			7.76715

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1513.5179552	Eh
Final Single Point Energy	-1513.55203098
CPCM Dielectric	-0.02935552	Eh
Nuclear Repulsion	2576.19165085	Eh
Dispersion correction	-0.034075777	Eh

Report data

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