oxpoconazole_CONF201_octanol

Title:	oxpoconazole_CONF201_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/212141
Program:	Orca 4.2.1 - RELEASE
Author:	Pla Terrada, Paula
Formula:	C19H24ClN3O2
Calculation type:	Single point
Method:

JOB |

Atomic coordinates [Å]

49
oxpoconazole_CONF201_octanol
Cl	-5.385005	1.909873	-2.248324
O	1.246949	1.301592	-0.278410
O	2.008802	-1.735042	2.418572
N	1.722528	-0.806393	0.369258
N	2.495213	-3.013294	0.603969
N	2.525137	-5.166423	0.154907
C	1.352012	0.542090	0.901046
C	1.623468	-0.829499	-1.111787
C	0.804025	0.447901	-1.300355
C	0.007319	0.472282	1.639464
C	2.465861	1.158489	1.729880
C	2.987145	-0.673013	-1.779001
C	0.858932	-2.011295	-1.689868
C	-0.424703	1.744844	2.365356
C	2.052186	-1.790597	1.207401
C	-0.779080	2.956474	1.498914
C	-1.921347	2.703893	0.553474
C	3.769187	-3.302336	0.180748
C	1.798095	-4.178743	0.591867
C	-3.191607	2.403971	1.044890
C	-1.754317	2.758141	-0.826692
C	3.759064	-4.634719	-0.099027
C	-4.258805	2.159578	0.195712
C	-2.809952	2.516216	-1.695851
C	-4.056469	2.215137	-1.175018
H	0.989203	0.920229	-2.265099
H	-0.271262	0.239935	-1.225557
H	0.065597	-0.319117	2.385812
H	-0.772002	0.162370	0.936716
H	2.522508	0.729783	2.726943
H	2.294313	2.229710	1.839532
H	3.431213	1.026754	1.239961
H	3.617152	-1.548534	-1.636576
H	3.524113	0.199123	-1.404696
H	2.855407	-0.547840	-2.854913
H	-0.038089	-2.238132	-1.112768
H	0.538444	-1.751609	-2.700839
H	1.461218	-2.913362	-1.776411
H	-1.297642	1.484804	2.970493
H	0.340644	2.042352	3.086270
H	0.091117	3.301590	0.940310
H	-1.050986	3.775268	2.171451
H	4.552609	-2.564382	0.147531
H	0.763532	-4.230386	0.894775
H	-3.361955	2.365080	2.114475
H	-0.784171	3.001630	-1.240921
H	4.577454	-5.236049	-0.462936
H	-5.235951	1.932473	0.600599
H	-2.655207	2.564505	-2.765495

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	1.734987
O2	C7	1.406769
O2	C9	1.403332
O3	C15	1.213220
N4	C7	1.496157
N4	C8	1.484534
N4	C15	1.334097
N5	C15	1.433664
N5	C18	1.373197
N5	C19	1.358084
N6	C22	1.367394
N6	C19	1.301935
C7	C10	1.535687
C7	C11	1.519070
C8	C9	1.529312
C8	C12	1.526197
C8	C13	1.521622
C9	H27	1.097764
C9	H26	1.090007
C10	C14	1.527408
C10	H29	1.094185
C10	H28	1.089378
C11	H32	1.090541
C11	H31	1.090398
C11	H30	1.086799
C12	H35	1.091151
C12	H34	1.090440
C12	H33	1.087994
C13	H37	1.091884
C13	H36	1.090480
C13	H38	1.088101
C14	C16	1.531128
C14	H39	1.093542
C14	H40	1.092696
C16	C17	1.504137
C16	H42	1.093921
C16	H41	1.090131
C17	C20	1.394634
C17	C21	1.391294
C18	C22	1.361478
C18	H43	1.076768
C19	H44	1.079232
C20	C23	1.385548
C20	H45	1.083763
C21	C24	1.388643
C21	H46	1.082615
C22	H47	1.078791
C23	C25	1.386697
C23	H48	1.081815
C24	C25	1.384095
C24	H49	1.081858

Solvation input


CPCM Dielectric	-0.03085862Eh
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	-1513.52013891	Eh
Nuclear Repulsion	2427.92323702	Eh
Electronic Energy	-3941.44337593	Eh
One Electron Energy	-6892.38075316	Eh
Two Electron Energy	2950.93737723	Eh
Potential Energy	-3021.67364331	Eh
Kinetic Energy	1508.15350440	Eh
Virial Ratio	2.00355841
Dispersion correction	-0.030417576	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	22.51216	-22.03573	0.47643
y	1.98310	-0.02455	1.95856
z	5.51702	-6.35896	-0.84194
μ [Debye]			5.55241

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1513.52013891	Eh
CPCM Dielectric	-0.03085862	Eh
Nuclear Repulsion	2427.92323702	Eh
Dispersion correction	-0.030417576	Eh

Report data

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