oxpoconazole_CONF175_octanol

Title:	oxpoconazole_CONF175_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/212169
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_CONF175_octanol
Cl	-4.664075	1.745372	-2.766296
O	2.321317	1.533551	0.502117
O	1.811956	-2.324408	-1.601601
N	2.265987	-0.610223	-0.186323
N	1.099911	-2.524334	0.539159
N	-0.491207	-3.701026	1.500361
C	1.922818	0.272135	0.977349
C	3.053268	0.145899	-1.190773
C	3.432790	1.352352	-0.338199
C	0.418144	0.335720	1.240065
C	2.723155	-0.077038	2.230577
C	4.297064	-0.596514	-1.653338
C	2.190271	0.595364	-2.369306
C	-0.015554	1.522170	2.094487
C	1.755338	-1.805260	-0.507074
C	-1.523178	1.501614	2.368122
C	-2.342935	1.564187	1.109860
C	1.654511	-3.074454	1.669379
C	-0.188144	-2.957580	0.477662
C	-2.969867	0.432312	0.597362
C	-2.452619	2.755247	0.394777
C	0.652486	-3.791649	2.246279
C	-3.685442	0.476647	-0.591077
C	-3.162110	2.821182	-0.794084
C	-3.773940	1.675161	-1.278933
H	4.351603	1.170803	0.233637
H	3.577356	2.254460	-0.931752
H	0.097881	-0.577991	1.742428
H	-0.098450	0.371236	0.277148
H	3.757908	-0.330167	1.999993
H	2.285611	-0.909269	2.775883
H	2.732300	0.779489	2.904687
H	4.066822	-1.419003	-2.326526
H	4.861822	-0.989631	-0.807388
H	4.947354	0.095278	-2.191435
H	2.786566	1.212805	-3.042823
H	1.810711	-0.245621	-2.944886
H	1.340859	1.194022	-2.036901
H	0.502086	1.510950	3.056836
H	0.247927	2.462557	1.606880
H	-1.770767	2.348904	3.012067
H	-1.778935	0.599837	2.930119
H	2.691044	-2.950245	1.930390
H	-0.850424	-2.673290	-0.325554
H	-2.899528	-0.509058	1.129832
H	-1.977708	3.654699	0.769232
H	0.698741	-4.374833	3.152591
H	-4.164102	-0.415511	-0.971985
H	-3.237023	3.756224	-1.333150

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	1.734796
O2	C7	1.405638
O2	C9	1.405111
O3	C15	1.212728
N4	C7	1.500151
N4	C8	1.483392
N4	C15	1.338565
N5	C15	1.428725
N5	C18	1.373903
N5	C19	1.360356
N6	C22	1.368444
N6	C19	1.300182
C7	C10	1.528760
C7	C11	1.527430
C8	C13	1.528307
C8	C9	1.525270
C8	C12	1.520583
C9	H26	1.097349
C9	H27	1.089497
C10	C14	1.525056
C10	H29	1.093316
C10	H28	1.090782
C11	H32	1.090021
C11	H30	1.089934
C11	H31	1.086928
C12	H35	1.091330
C12	H34	1.090470
C12	H33	1.087512
C13	H36	1.091067
C13	H38	1.091048
C13	H37	1.087481
C14	C16	1.532393
C14	H39	1.092791
C14	H40	1.091563
C16	C17	1.503044
C16	H42	1.092911
C16	H41	1.092642
C17	C21	1.393556
C17	C20	1.391704
C18	C22	1.360601
C18	H43	1.076083
C19	H44	1.079162
C20	C23	1.387948
C20	H45	1.083812
C21	C24	1.386043
C21	H46	1.083868
C22	H47	1.078724
C23	C25	1.384707
C23	H48	1.081736
C24	C25	1.386643
C24	H49	1.081900

Solvation input


CPCM Dielectric	-0.03041400Eh
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	-1513.52116016	Eh
Nuclear Repulsion	2452.50237284	Eh
Electronic Energy	-3966.02353299	Eh
One Electron Energy	-6942.08386496	Eh
Two Electron Energy	2976.06033197	Eh
Potential Energy	-3021.68453032	Eh
Kinetic Energy	1508.16337017	Eh
Virial Ratio	2.00355253
Dispersion correction	-0.029467412	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	29.47551	-27.02224	2.45327
y	3.40813	-1.50141	1.90672
z	13.58648	-12.18048	1.40600
μ [Debye]			8.66859

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1513.52116016	Eh
Final Single Point Energy	-1513.55062757
CPCM Dielectric	-0.030414	Eh
Nuclear Repulsion	2452.50237284	Eh
Dispersion correction	-0.029467412	Eh

Report data

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