oxpoconazole_CONF319_octanol

Title:	oxpoconazole_CONF319_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/212063
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_CONF319_octanol
Cl	-6.089322	0.545016	0.635768
O	2.899354	1.561488	0.344215
O	0.269606	-1.557732	0.994767
N	2.103123	-0.540897	0.124694
N	1.580442	-2.768057	-0.404851
N	1.921540	-4.920627	-0.701175
C	1.770891	0.798482	0.697705
C	3.493124	-0.548561	-0.403389
C	4.006776	0.698729	0.315973
C	0.555528	1.400061	-0.002938
C	1.631737	0.760589	2.218301
C	4.326377	-1.755177	0.002184
C	3.544408	-0.327491	-1.911943
C	0.250590	2.838307	0.400279
C	1.264922	-1.566970	0.301227
C	-0.906647	3.434764	-0.407725
C	-2.213276	2.730812	-0.171454
C	1.516766	-2.986007	-1.759330
C	1.803293	-3.972945	0.182714
C	-2.716627	1.805408	-1.081039
C	-2.939501	2.963921	0.994888
C	1.735536	-4.320192	-1.916319
C	-3.904592	1.128152	-0.842940
C	-4.128401	2.299351	1.251752
C	-4.601559	1.382022	0.326166
H	4.363774	0.454689	1.325381
H	4.821473	1.183122	-0.222336
H	-0.313134	0.772553	0.201245
H	0.730634	1.355509	-1.082671
H	0.684164	0.334421	2.535908
H	1.690692	1.775842	2.611210
H	2.431930	0.182393	2.682582
H	4.145137	-2.630697	-0.618674
H	4.175916	-2.024218	1.048148
H	5.381200	-1.500636	-0.119498
H	3.175945	-1.187620	-2.466034
H	2.970319	0.548338	-2.215423
H	4.579049	-0.171501	-2.221455
H	0.004359	2.893838	1.464160
H	1.130230	3.468062	0.250251
H	-0.657890	3.407208	-1.471751
H	-1.007839	4.489546	-0.141284
H	1.276342	-2.208029	-2.462984
H	1.892918	-4.079240	1.252877
H	-2.177303	1.603670	-1.998829
H	-2.577454	3.682664	1.720888
H	1.756525	-4.878217	-2.839413
H	-4.276760	0.413286	-1.564448
H	-4.678205	2.498895	2.161753

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	1.734898
O2	C7	1.407324
O2	C9	1.404113
O3	C15	1.213152
N4	C7	1.494207
N4	C8	1.486954
N4	C15	1.336627
N5	C15	1.428534
N5	C18	1.373379
N5	C19	1.358915
N6	C22	1.368099
N6	C19	1.301285
C7	C11	1.527420
C7	C10	1.526403
C8	C9	1.528742
C8	C13	1.525528
C8	C12	1.521421
C9	H26	1.098138
C9	H27	1.090020
C10	C14	1.524507
C10	H29	1.094747
C10	H28	1.090885
C11	H32	1.090952
C11	H31	1.090226
C11	H30	1.086457
C12	H35	1.091902
C12	H34	1.090441
C12	H33	1.088507
C13	H38	1.091152
C13	H37	1.090300
C13	H36	1.087476
C14	C16	1.532263
C14	H39	1.093415
C14	H40	1.092184
C16	C17	1.502881
C16	H41	1.093065
C16	H42	1.092610
C17	C21	1.393591
C17	C20	1.391790
C18	C22	1.361086
C18	H43	1.076189
C19	H44	1.079157
C20	C23	1.388030
C20	H45	1.083470
C21	C24	1.386043
C21	H46	1.083857
C22	H47	1.078858
C23	C25	1.384566
C23	H48	1.081719
C24	C25	1.386391
C24	H49	1.081760

Solvation input


CPCM Dielectric	-0.03292910Eh
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	-1513.52284950	Eh
Nuclear Repulsion	2392.71954948	Eh
Electronic Energy	-3906.24239899	Eh
One Electron Energy	-6822.68797865	Eh
Two Electron Energy	2916.44557967	Eh
Potential Energy	-3021.67678733	Eh
Kinetic Energy	1508.15393782	Eh
Virial Ratio	2.00355992
Dispersion correction	-0.028268329	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	36.12331	-33.54427	2.57904
y	9.21075	-6.88246	2.32829
z	-3.24684	2.62263	-0.62421
μ [Debye]			8.97295

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1513.5228495	Eh
Final Single Point Energy	-1513.55111783
CPCM Dielectric	-0.0329291	Eh
Nuclear Repulsion	2392.71954948	Eh
Dispersion correction	-0.028268329	Eh

Report data

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