oxpoconazole_CONF213_octanol

Title:	oxpoconazole_CONF213_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/212134
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_CONF213_octanol
Cl	-4.889463	1.341986	-2.550030
O	1.881859	1.464462	-0.539359
O	2.025287	-1.342581	2.495820
N	1.878080	-0.615165	0.350464
N	1.782872	-2.902039	0.866017
N	2.286846	-5.033695	0.667044
C	1.829949	0.831807	0.717894
C	2.028859	-0.769523	-1.119498
C	2.575770	0.623210	-1.423227
C	0.485058	1.170886	1.356572
C	3.028704	1.269921	1.554185
C	3.032973	-1.822970	-1.562335
C	0.686297	-0.960281	-1.820906
C	0.242529	2.661549	1.564939
C	1.907469	-1.548270	1.306037
C	-1.213933	2.958698	1.941554
C	-2.175829	2.579352	0.849730
C	0.658773	-3.520342	0.376429
C	2.723203	-3.866530	1.042879
C	-2.234179	3.320997	-0.328847
C	-2.987203	1.453670	0.954034
C	0.996570	-4.833714	0.259125
C	-3.064583	2.952095	-1.375047
C	-3.825914	1.066071	-0.081951
C	-3.853872	1.819814	-1.242651
H	3.661530	0.663364	-1.262199
H	2.372973	0.937747	-2.447163
H	0.400993	0.656939	2.315782
H	-0.294860	0.758978	0.710767
H	3.966806	0.897770	1.139100
H	2.960819	0.935996	2.585562
H	3.080203	2.359178	1.559152
H	3.941374	-1.803726	-0.959477
H	3.322733	-1.606807	-2.592564
H	2.626256	-2.832599	-1.560282
H	0.829077	-0.918445	-2.901702
H	0.240937	-1.926919	-1.596212
H	-0.029669	-0.183528	-1.551158
H	0.888432	3.043062	2.359473
H	0.494573	3.222315	0.661650
H	-1.306892	4.025199	2.160900
H	-1.470955	2.428921	2.862417
H	-0.266833	-2.997644	0.208481
H	3.707391	-3.644113	1.425609
H	-1.618340	4.205848	-0.440411
H	-2.965826	0.857261	1.858410
H	0.374155	-5.643849	-0.087409
H	-3.093482	3.541462	-2.281823
H	-4.444909	0.184673	0.019796

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	1.734938
O2	C7	1.408415
O2	C9	1.403724
O3	C15	1.213166
N4	C7	1.493670
N4	C8	1.485715
N4	C15	1.335915
N5	C15	1.428927
N5	C18	1.373169
N5	C19	1.358582
N6	C22	1.367919
N6	C19	1.301512
C7	C10	1.526963
C7	C11	1.525890
C8	C9	1.526784
C8	C13	1.526707
C8	C12	1.521217
C9	H26	1.098370
C9	H27	1.090186
C10	C14	1.524570
C10	H29	1.093163
C10	H28	1.091463
C11	H30	1.091250
C11	H32	1.090485
C11	H31	1.086210
C12	H34	1.091815
C12	H33	1.090413
C12	H35	1.088473
C13	H36	1.090989
C13	H38	1.090283
C13	H37	1.087760
C14	C16	1.533433
C14	H39	1.092715
C14	H40	1.092664
C16	C17	1.503738
C16	H42	1.093029
C16	H41	1.092785
C17	C20	1.393731
C17	C21	1.391534
C18	C22	1.361181
C18	H43	1.076181
C19	H44	1.079156
C20	C23	1.385711
C20	H45	1.083820
C21	C24	1.388140
C21	H46	1.083539
C22	H47	1.078798
C23	C25	1.386566
C23	H48	1.081865
C24	C25	1.384245
C24	H49	1.081836

Solvation input


CPCM Dielectric	-0.03103055Eh
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	-1513.52187823	Eh
Nuclear Repulsion	2426.08043514	Eh
Electronic Energy	-3939.60231337	Eh
One Electron Energy	-6889.01321292	Eh
Two Electron Energy	2949.41089955	Eh
Potential Energy	-3021.67760509	Eh
Kinetic Energy	1508.15572687	Eh
Virial Ratio	2.00355809
Dispersion correction	-0.028960374	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	22.95029	-22.42225	0.52804
y	4.77393	-2.88256	1.89137
z	5.21198	-6.21402	-1.00204
μ [Debye]			5.60362

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1513.52187823	Eh
Final Single Point Energy	-1513.5508386
CPCM Dielectric	-0.03103055	Eh
Nuclear Repulsion	2426.08043514	Eh
Dispersion correction	-0.028960374	Eh

Report data

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