oxpoconazole_CONF189_octanol

Title:	oxpoconazole_CONF189_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/212156
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_CONF189_octanol
Cl	-4.544570	1.900633	-2.845001
O	2.251564	1.522588	0.506166
O	1.838480	-2.367090	-1.574156
N	2.239603	-0.624865	-0.179671
N	1.152399	-2.574444	0.575391
N	-0.388635	-3.796248	1.562433
C	1.889360	0.252381	0.988168
C	2.981949	0.152954	-1.202830
C	3.349593	1.366841	-0.356780
C	0.386797	0.280305	1.266999
C	2.712914	-0.075452	2.229312
C	4.235944	-0.549294	-1.699043
C	2.077152	0.576932	-2.358463
C	-0.067434	1.445244	2.140302
C	1.771208	-1.839874	-0.484114
C	-1.581776	1.418553	2.377888
C	-2.367987	1.540346	1.102632
C	1.749043	-3.130047	1.680894
C	-0.127236	-3.033090	0.541967
C	-2.985938	0.436696	0.522220
C	-2.448467	2.761439	0.436029
C	0.777081	-3.874667	2.274998
C	-3.658169	0.535834	-0.688117
C	-3.115177	2.882712	-0.772856
C	-3.713918	1.762251	-1.328138
H	4.284500	1.204070	0.195655
H	3.462966	2.272658	-0.952520
H	0.090100	-0.645995	1.760460
H	-0.138219	0.316615	0.308676
H	2.667115	0.761697	2.926517
H	3.762064	-0.252076	1.990741
H	2.334163	-0.949309	2.753443
H	4.821811	-0.950603	-0.870793
H	4.862642	0.173780	-2.224805
H	4.018652	-1.358023	-2.392875
H	1.213375	1.141103	-2.003494
H	2.634700	1.221427	-3.040262
H	1.717315	-0.273986	-2.932272
H	0.428232	1.409081	3.113536
H	0.205347	2.398689	1.683819
H	-1.841368	2.238921	3.051425
H	-1.854948	0.495197	2.895001
H	2.789519	-2.986288	1.915849
H	-0.815984	-2.750644	-0.239445
H	-2.943751	-0.526564	1.017027
H	-1.982558	3.641615	0.863766
H	0.860650	-4.468666	3.171594
H	-4.127471	-0.336802	-1.122225
H	-3.165694	3.840728	-1.272823

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	1.734937
O2	C7	1.406038
O2	C9	1.405205
O3	C15	1.212713
N4	C7	1.502025
N4	C8	1.484229
N4	C15	1.337283
N5	C15	1.430059
N5	C18	1.373614
N5	C19	1.359757
N6	C22	1.368500
N6	C19	1.300804
C7	C10	1.528470
C7	C11	1.525173
C8	C13	1.527712
C8	C9	1.524626
C8	C12	1.520488
C9	H26	1.098057
C9	H27	1.090075
C10	C14	1.525145
C10	H29	1.093318
C10	H28	1.090672
C11	H30	1.090418
C11	H31	1.090334
C11	H32	1.087102
C12	H34	1.091793
C12	H33	1.091003
C12	H35	1.087502
C13	H37	1.091368
C13	H36	1.091056
C13	H38	1.087566
C14	C16	1.533099
C14	H39	1.092784
C14	H40	1.091716
C16	C17	1.503077
C16	H42	1.092984
C16	H41	1.092723
C17	C21	1.393522
C17	C20	1.391684
C18	C22	1.360929
C18	H43	1.076318
C19	H44	1.079238
C20	C23	1.388034
C20	H45	1.083736
C21	C24	1.385862
C21	H46	1.083854
C22	H47	1.078751
C23	C25	1.384498
C23	H48	1.081752
C24	C25	1.386457
C24	H49	1.081810

Solvation input


CPCM Dielectric	-0.03054814Eh
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	-1513.52095345	Eh
Nuclear Repulsion	2451.10526167	Eh
Electronic Energy	-3964.62621511	Eh
One Electron Energy	-6939.25865757	Eh
Two Electron Energy	2974.63244246	Eh
Potential Energy	-3021.67629570	Eh
Kinetic Energy	1508.15534225	Eh
Virial Ratio	2.00355773
Dispersion correction	-0.029388770	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	28.47464	-26.11730	2.35734
y	2.87260	-0.93603	1.93656
z	13.73782	-12.36649	1.37132
μ [Debye]			8.50186

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1513.52095345	Eh
Final Single Point Energy	-1513.55034222
CPCM Dielectric	-0.03054814	Eh
Nuclear Repulsion	2451.10526167	Eh
Dispersion correction	-0.029388770	Eh

Report data

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