oxpoconazole_CONF351_octanol

Title:	oxpoconazole_CONF351_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/212046
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_CONF351_octanol
Cl	-5.905354	1.099340	1.447172
O	2.350485	1.370113	0.844348
O	-0.009962	-1.661682	-0.669308
N	1.916273	-0.685760	0.030216
N	1.871699	-2.930222	-0.650400
N	2.730254	-4.909077	-0.212960
C	1.253814	0.587153	0.443418
C	3.391786	-0.509303	-0.013390
C	3.430616	1.020060	0.017912
C	0.506182	1.259591	-0.719870
C	0.357970	0.386380	1.652247
C	4.081156	-1.062002	1.230749
C	4.057242	-1.017331	-1.283774
C	0.283230	2.757392	-0.501416
C	1.179578	-1.699257	-0.434820
C	-0.964524	3.272162	-1.228537
C	-2.228652	2.753800	-0.601505
C	1.906606	-3.610042	-1.843101
C	2.360660	-3.772423	0.300208
C	-2.666280	3.269897	0.617600
C	-2.962618	1.719987	-1.174255
C	2.463165	-4.816248	-1.552674
C	-3.792545	2.772216	1.251962
C	-4.093348	1.204850	-0.554370
C	-4.497209	1.735662	0.658395
H	4.352811	1.405978	0.451507
H	3.326931	1.439280	-0.991752
H	-0.449246	0.752191	-0.845054
H	1.048617	1.112714	-1.657962
H	-0.518164	-0.208093	1.403850
H	0.002457	1.348388	2.022110
H	0.897208	-0.107767	2.460787
H	4.079938	-2.149520	1.254716
H	3.614492	-0.699918	2.147260
H	5.125784	-0.747447	1.240395
H	3.493693	-0.743989	-2.176772
H	5.043329	-0.556190	-1.366297
H	4.214857	-2.094075	-1.286363
H	0.180679	2.994380	0.560574
H	1.152632	3.319200	-0.848823
H	-0.924732	2.989987	-2.283847
H	-0.963873	4.364436	-1.199209
H	1.569370	-3.171802	-2.767523
H	2.381472	-3.512012	1.346631
H	-2.118938	4.079614	1.086481
H	-2.652630	1.300989	-2.124132
H	2.685854	-5.621271	-2.235279
H	-4.115275	3.188812	2.196832
H	-4.646892	0.397772	-1.015387

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	1.734920
O2	C7	1.405866
O2	C9	1.404356
O3	C15	1.213014
N4	C7	1.493283
N4	C8	1.486666
N4	C15	1.336471
N5	C15	1.428559
N5	C18	1.373284
N5	C19	1.360897
N6	C22	1.369229
N6	C19	1.300740
C7	C10	1.537649
C7	C11	1.517931
C8	C9	1.530176
C8	C12	1.525972
C8	C13	1.521447
C9	H27	1.098143
C9	H26	1.089670
C10	C14	1.529980
C10	H29	1.093538
C10	H28	1.089022
C11	H32	1.090273
C11	H31	1.090251
C11	H30	1.087525
C12	H35	1.091002
C12	H34	1.090354
C12	H33	1.087783
C13	H37	1.091709
C13	H36	1.090756
C13	H38	1.088222
C14	C16	1.533161
C14	H39	1.092933
C14	H40	1.091870
C16	C17	1.503292
C16	H41	1.093108
C16	H42	1.092668
C17	C20	1.394307
C17	C21	1.391229
C18	C22	1.359794
C18	H43	1.077190
C19	H44	1.078540
C20	C23	1.385126
C20	H45	1.084008
C21	C24	1.388587
C21	H46	1.083475
C22	H47	1.078704
C23	C25	1.386837
C23	H48	1.081890
C24	C25	1.384075
C24	H49	1.081814

Solvation input


CPCM Dielectric	-0.03214775Eh
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	-1513.52030941	Eh
Nuclear Repulsion	2401.50944722	Eh
Electronic Energy	-3915.02975663	Eh
One Electron Energy	-6840.25778342	Eh
Two Electron Energy	2925.22802680	Eh
Potential Energy	-3021.67541879	Eh
Kinetic Energy	1508.15510939	Eh
Virial Ratio	2.00355746
Dispersion correction	-0.029106076	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	33.40141	-31.15778	2.24362
y	7.04305	-4.73895	2.30410
z	-5.86979	5.01325	-0.85654
μ [Debye]			8.45941

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1513.52030941	Eh
Final Single Point Energy	-1513.54941548
CPCM Dielectric	-0.03214775	Eh
Nuclear Repulsion	2401.50944722	Eh
Dispersion correction	-0.029106076	Eh

Report data

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