oxpoconazole_CONF299_octanol

Title:	oxpoconazole_CONF299_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/212077
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_CONF299_octanol
Cl	-6.201981	1.692931	-1.398755
O	2.394324	1.677323	0.044387
O	2.357731	-1.766858	2.320249
N	2.234556	-0.536662	0.415581
N	1.848450	-2.854150	0.396810
N	2.001581	-4.955954	-0.233271
C	2.406388	0.769511	1.116341
C	2.417538	-0.372980	-1.051776
C	3.000301	1.043944	-1.052439
C	1.247520	1.097895	2.056764
C	3.742190	0.856416	1.853691
C	3.416536	-1.340478	-1.671054
C	1.103690	-0.384124	-1.825877
C	-0.161752	1.042796	1.468271
C	2.176605	-1.669208	1.124924
C	-0.612054	2.323605	0.758608
C	-2.007258	2.200948	0.214865
C	0.627035	-3.188077	-0.138195
C	2.626541	-3.967381	0.335412
C	-2.233291	1.982207	-1.140867
C	-3.113811	2.262386	1.060014
C	0.749477	-4.486772	-0.524317
C	-3.515628	1.824242	-1.647108
C	-4.403458	2.108359	0.575486
C	-4.593213	1.887071	-0.780017
H	4.093035	1.022309	-0.958726
H	2.753288	1.591799	-1.960942
H	1.439854	2.095299	2.464250
H	1.308829	0.421145	2.908733
H	3.894974	1.882476	2.190628
H	4.582206	0.584331	1.213325
H	3.770450	0.211628	2.728067
H	4.306398	-1.459303	-1.051911
H	3.739814	-0.938097	-2.633012
H	2.992211	-2.322680	-1.871023
H	1.294473	-0.107293	-2.863559
H	0.637193	-1.366552	-1.841022
H	0.386438	0.329368	-1.420214
H	-0.264323	0.188645	0.792754
H	-0.857805	0.844388	2.287089
H	0.075153	2.570217	-0.050157
H	-0.565244	3.152573	1.470776
H	-0.208888	-2.509678	-0.153445
H	3.641960	-3.977357	0.700415
H	-1.396057	1.942371	-1.827508
H	-2.973916	2.439636	2.120072
H	-0.001692	-5.108587	-0.985256
H	-3.666091	1.657997	-2.705435
H	-5.248437	2.163828	1.248721

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	1.734549
O2	C7	1.404761
O2	C9	1.404067
O3	C15	1.212907
N4	C7	1.492206
N4	C8	1.487754
N4	C15	1.337605
N5	C15	1.428959
N5	C18	1.374624
N5	C19	1.359588
N6	C22	1.368431
N6	C19	1.300481
C7	C11	1.528268
C7	C10	1.528138
C8	C9	1.532086
C8	C13	1.524976
C8	C12	1.522352
C9	H26	1.096958
C9	H27	1.089283
C10	C14	1.528204
C10	H28	1.094464
C10	H29	1.089771
C11	H31	1.090745
C11	H30	1.090719
C11	H32	1.086777
C12	H34	1.091688
C12	H33	1.090556
C12	H35	1.088467
C13	H36	1.090788
C13	H38	1.089993
C13	H37	1.087664
C14	C16	1.531948
C14	H39	1.093809
C14	H40	1.092849
C16	C17	1.502430
C16	H42	1.093875
C16	H41	1.089574
C17	C21	1.393740
C17	C20	1.391743
C18	C22	1.360401
C18	H43	1.076673
C19	H44	1.079075
C20	C23	1.387667
C20	H45	1.083524
C21	C24	1.386247
C21	H46	1.083841
C22	H47	1.078598
C23	C25	1.384552
C23	H48	1.081819
C24	C25	1.386493
C24	H49	1.081809

Solvation input


CPCM Dielectric	-0.03068417Eh
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	-1513.51946953	Eh
Nuclear Repulsion	2411.48654816	Eh
Electronic Energy	-3925.00601770	Eh
One Electron Energy	-6859.49875183	Eh
Two Electron Energy	2934.49273413	Eh
Potential Energy	-3021.67843117	Eh
Kinetic Energy	1508.15896163	Eh
Virial Ratio	2.00355434
Dispersion correction	-0.029892526	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	30.70569	-29.50308	1.20260
y	2.95668	-0.89966	2.05702
z	1.43983	-2.39909	-0.95926
μ [Debye]			6.52889

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1513.51946953	Eh
Final Single Point Energy	-1513.54936206
CPCM Dielectric	-0.03068417	Eh
Nuclear Repulsion	2411.48654816	Eh
Dispersion correction	-0.029892526	Eh

Report data

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