oxpoconazole_CONF197_octanol

Title:	oxpoconazole_CONF197_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/435796
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_CONF197_octanol
Cl	-5.030966	1.599302	-2.467068
O	1.944056	1.541416	-0.303136
O	1.899042	-1.627748	2.353259
N	1.944062	-0.632167	0.312891
N	1.888656	-2.967429	0.521403
N	1.064601	-4.787647	-0.399764
C	1.802889	0.753211	0.854267
C	2.306492	-0.591335	-1.128528
C	2.792046	0.856613	-1.187658
C	0.394614	0.977654	1.400204
C	2.903199	1.105596	1.852460
C	3.436562	-1.525572	-1.535064
C	1.092881	-0.765195	-2.036485
C	0.106483	2.419410	1.802640
C	1.916423	-1.679953	1.141546
C	-1.359283	2.635053	2.195785
C	-2.310266	2.388044	1.058332
C	2.819720	-3.956655	0.719795
C	0.843708	-3.531700	-0.141250
C	-3.065875	1.221775	0.983225
C	-2.423585	3.309377	0.018832
C	2.300019	-5.062121	0.121180
C	-3.904984	0.970013	-0.093368
C	-3.256018	3.078173	-1.064913
C	-3.990231	1.903022	-1.112659
H	3.845348	0.931401	-0.886877
H	2.693904	1.289982	-2.182852
H	0.233397	0.326494	2.261330
H	-0.311979	0.661161	0.627986
H	3.888904	0.810549	1.489313
H	2.748170	0.636282	2.819990
H	2.918472	2.185250	2.003463
H	4.252086	-1.521082	-0.810935
H	3.844416	-1.176074	-2.485653
H	3.113617	-2.552683	-1.692934
H	0.697375	-1.778238	-2.006951
H	0.286902	-0.078368	-1.776682
H	1.378109	-0.567275	-3.070770
H	0.729027	2.705286	2.653839
H	0.359965	3.101675	0.987368
H	-1.473447	3.661711	2.552128
H	-1.611535	1.985440	3.037700
H	3.751699	-3.779133	1.229863
H	-0.057749	-2.984147	-0.367047
H	-3.003418	0.487357	1.777492
H	-1.853421	4.230698	0.049860
H	2.749122	-6.039450	0.038221
H	-4.481373	0.055315	-0.131714
H	-3.330109	3.807777	-1.860275

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	1.734877
O2	C7	1.407401
O2	C9	1.403717
O3	C15	1.212962
N4	C7	1.494085
N4	C8	1.486846
N4	C15	1.336147
N5	C15	1.429315
N5	C18	1.372883
N5	C19	1.359936
N6	C22	1.368567
N6	C19	1.301163
C7	C11	1.526842
C7	C10	1.526978
C8	C9	1.528336
C8	C12	1.521555
C8	C13	1.525603
C9	H27	1.089886
C9	H26	1.097956
C10	H29	1.093509
C10	H28	1.091576
C10	C14	1.524347
C11	H32	1.090270
C11	H30	1.091120
C11	H31	1.086464
C12	H34	1.091839
C12	H33	1.090625
C12	H35	1.088197
C13	H38	1.090996
C13	H37	1.090335
C13	H36	1.087912
C14	C16	1.532819
C14	H39	1.092623
C14	H40	1.092889
C16	C17	1.503057
C16	H41	1.092722
C16	H42	1.092908
C17	C21	1.393648
C17	C20	1.391679
C18	C22	1.360325
C18	H43	1.077158
C19	H44	1.078621
C20	C23	1.387999
C20	H45	1.083573
C21	H46	1.083920
C21	C24	1.385967
C22	H47	1.078771
C23	C25	1.384459
C23	H48	1.081835
C24	C25	1.386481
C24	H49	1.081856

Solvation input


CPCM Dielectric	-0.03091986Eh
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	-1513.52229255	Eh
Nuclear Repulsion	2411.80104445	Eh
Electronic Energy	-3925.32333700	Eh
One Electron Energy	-6860.65825862	Eh
Two Electron Energy	2935.33492162	Eh
Potential Energy	-3021.67664146	Eh
Kinetic Energy	1508.15434891	Eh
Virial Ratio	2.00355928
Dispersion correction	-0.028520029	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	26.75726	-24.90843	1.84883
y	3.90377	-2.08820	1.81558
z	7.22339	-7.55830	-0.33491
μ [Debye]			6.64117

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1513.52229255	Eh
Final Single Point Energy	-1513.55081258
CPCM Dielectric	-0.03091986	Eh
Nuclear Repulsion	2411.80104445	Eh
Dispersion correction	-0.028520029	Eh

Report data

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