oxpoconazole_CONF5_octanol

Title:	oxpoconazole_CONF5_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/211996
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_CONF5_octanol
Cl	-4.528650	-1.207595	0.245101
O	3.357717	1.589962	0.442861
O	0.172672	-0.699907	1.711389
N	1.835001	-0.055387	0.299309
N	0.324386	-1.755134	-0.285755
N	-0.680410	-2.576870	-2.064634
C	2.232573	1.114044	1.135743
C	2.950588	-0.446031	-0.609176
C	4.046348	0.462837	-0.034947
C	1.167103	2.202819	1.147415
C	2.621533	0.721770	2.562626
C	3.359219	-1.906390	-0.478245
C	2.721099	-0.080341	-2.072672
C	0.789647	2.770086	-0.217193
C	0.775307	-0.795738	0.665189
C	-0.629316	3.355317	-0.238630
C	-1.670356	2.277560	-0.119577
C	0.001633	-3.057083	0.016142
C	-0.132696	-1.518760	-1.546181
C	-2.001224	1.499457	-1.227422
C	-2.271648	1.968412	1.096909
C	-0.590695	-3.548824	-1.103236
C	-2.881542	0.433745	-1.128422
C	-3.151574	0.902729	1.218887
C	-3.443164	0.137767	0.103072
H	4.603696	-0.043055	0.763355
H	4.762051	0.777610	-0.793950
H	1.525351	3.008397	1.794900
H	0.290567	1.794099	1.650279
H	3.260293	-0.161737	2.596444
H	1.750958	0.521723	3.181040
H	3.169441	1.549360	3.015741
H	3.428974	-2.217154	0.565181
H	4.345647	-2.039418	-0.926436
H	2.683533	-2.585254	-0.996132
H	2.401280	0.955034	-2.192702
H	3.657389	-0.200987	-2.619694
H	1.994177	-0.725127	-2.559758
H	1.500866	3.543651	-0.511857
H	0.846660	1.995031	-0.985391
H	-0.770680	3.901391	-1.174259
H	-0.744435	4.084286	0.567823
H	0.244196	-3.507116	0.963806
H	-0.075168	-0.545758	-2.004850
H	-1.561975	1.724427	-2.192824
H	-2.049820	2.562875	1.975171
H	-0.957756	-4.549488	-1.269575
H	-3.117892	-0.161740	-1.999803
H	-3.597970	0.674062	2.177306

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	1.734489
O2	C9	1.404608
O2	C7	1.404469
O3	C15	1.211151
N4	C7	1.491729
N4	C8	1.490799
N4	C15	1.343480
N5	C15	1.424101
N5	C18	1.374912
N5	C19	1.361422
N6	C22	1.370047
N6	C19	1.299377
C7	C11	1.530086
C7	C10	1.523415
C8	C9	1.535080
C8	C13	1.525849
C8	C12	1.522094
C9	H26	1.097201
C9	H27	1.089678
C10	C14	1.525261
C10	H28	1.093862
C10	H29	1.090064
C11	H32	1.091064
C11	H30	1.090753
C11	H31	1.086442
C12	H34	1.091610
C12	H33	1.090953
C12	H35	1.088859
C13	H37	1.091067
C13	H36	1.090272
C13	H38	1.086930
C14	C16	1.535061
C14	H40	1.092744
C14	H39	1.091358
C16	C17	1.503163
C16	H42	1.093167
C16	H41	1.092512
C17	C20	1.393642
C17	C21	1.391748
C18	C22	1.358554
C18	H43	1.076770
C19	H44	1.077228
C20	C23	1.385822
C20	H45	1.084229
C21	C24	1.387382
C21	H46	1.083484
C22	H47	1.078764
C23	C25	1.385496
C23	H48	1.081558
C24	C25	1.383920
C24	H49	1.081723

Solvation input


CPCM Dielectric	-0.02938952Eh
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	-1513.51801310	Eh
Nuclear Repulsion	2573.54462704	Eh
Electronic Energy	-4087.06264015	Eh
One Electron Energy	-7185.07961225	Eh
Two Electron Energy	3098.01697211	Eh
Potential Energy	-3021.68249919	Eh
Kinetic Energy	1508.16448608	Eh
Virial Ratio	2.00354970
Dispersion correction	-0.033966706	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	32.53781	-29.64918	2.88863
y	11.41843	-10.38066	1.03777
z	-1.42809	1.52387	0.09579
μ [Debye]			7.80555

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1513.5180131	Eh
Final Single Point Energy	-1513.55197981
CPCM Dielectric	-0.02938952	Eh
Nuclear Repulsion	2573.54462704	Eh
Dispersion correction	-0.033966706	Eh

Report data

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