oxpoconazole_CONF66_octanol

Title:	oxpoconazole_CONF66_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/435731
Program:	Orca 4.2.1 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C19H24ClN3O2
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

49
oxpoconazole_CONF66_octanol
Cl	-3.218245	3.402172	-3.168750
O	1.678977	1.166060	0.766748
O	2.329837	-2.660545	-1.358468
N	1.619437	-0.877285	-0.152573
N	1.674818	-3.036004	0.781925
N	2.146956	-4.544902	2.311414
C	1.312919	-0.145392	1.115411
C	1.745570	0.081632	-1.278522
C	1.303531	1.365593	-0.572879
C	-0.189739	-0.222150	1.421332
C	2.171971	-0.533726	2.304648
C	3.195566	0.223532	-1.737569
C	0.815431	-0.237369	-2.439326
C	-0.682152	0.813231	2.429893
C	1.902868	-2.169559	-0.335240
C	-2.186678	1.080953	2.292859
C	-2.520879	1.673792	0.952019
C	0.470430	-3.501478	1.250480
C	2.648201	-3.718900	1.439687
C	-3.116121	0.915512	-0.051889
C	-2.161396	2.987062	0.653279
C	0.789178	-4.425849	2.197584
C	-3.336857	1.436402	-1.319625
C	-2.375902	3.527625	-0.604443
C	-2.959148	2.741172	-1.586217
H	1.815320	2.248022	-0.956088
H	0.223182	1.535316	-0.672485
H	-0.428808	-1.218300	1.792211
H	-0.738025	-0.116577	0.482700
H	2.105473	0.256157	3.053670
H	3.221131	-0.636562	2.026904
H	1.836000	-1.450121	2.783050
H	3.585920	-0.697250	-2.163833
H	3.844015	0.523227	-0.912785
H	3.257927	0.994788	-2.506569
H	1.139883	-1.104532	-3.009295
H	-0.204834	-0.412365	-2.096024
H	0.790597	0.612984	-3.121681
H	-0.473900	0.477784	3.448602
H	-0.150716	1.758666	2.302462
H	-2.494610	1.763607	3.088507
H	-2.747036	0.154694	2.442294
H	-0.475036	-3.179176	0.849235
H	3.696659	-3.546571	1.250450
H	-3.410250	-0.107767	0.149347
H	-1.699270	3.605783	1.413778
H	0.111296	-5.016760	2.793459
H	-3.795321	0.826275	-2.086354
H	-2.087611	4.548850	-0.815091

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	1.734492
O2	C9	1.405480
O2	C7	1.405514
O3	C15	1.212586
N4	C15	1.335542
N4	C7	1.495795
N4	C8	1.484315
N5	C18	1.373594
N5	C15	1.432058
N5	C19	1.358850
N6	C19	1.301320
N6	C22	1.367732
C7	C11	1.517583
C7	C10	1.535402
C8	C12	1.527530
C8	C13	1.521311
C8	C9	1.530322
C9	H26	1.089705
C9	H27	1.098126
C10	H28	1.089504
C10	C14	1.526984
C10	H29	1.092151
C11	H30	1.090583
C11	H31	1.090162
C11	H32	1.086980
C12	H35	1.090910
C12	H34	1.091133
C12	H33	1.087160
C13	H38	1.090562
C13	H36	1.087247
C13	H37	1.090606
C14	C16	1.534292
C14	H39	1.092548
C14	H40	1.092021
C16	H41	1.092655
C16	C17	1.503662
C16	H42	1.092835
C17	C21	1.393970
C17	C20	1.391809
C18	C22	1.361274
C18	H43	1.076467
C19	H44	1.079246
C20	H45	1.083563
C20	C23	1.388238
C21	C24	1.385672
C21	H46	1.083852
C22	H47	1.078780
C23	C25	1.384254
C23	H48	1.081812
C24	C25	1.386566
C24	H49	1.081843

Solvation input


CPCM Dielectric	-0.03085404Eh
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	-1513.52043326	Eh
Nuclear Repulsion	2470.67372639	Eh
Electronic Energy	-3984.19415965	Eh
One Electron Energy	-6977.61973009	Eh
Two Electron Energy	2993.42557044	Eh
Potential Energy	-3021.68435529	Eh
Kinetic Energy	1508.16392202	Eh
Virial Ratio	2.00355168
Dispersion correction	-0.031085213	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	11.18903	-12.28997	-1.10094
y	-3.09127	5.06100	1.96973
z	13.05260	-12.42849	0.62411
μ [Debye]			5.95096

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1513.52043326	Eh
Final Single Point Energy	-1513.55151847
CPCM Dielectric	-0.03085404	Eh
Nuclear Repulsion	2470.67372639	Eh
Dispersion correction	-0.031085213	Eh

Report data

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