pyrazoxyfen_CONF52_octanol

Title:	pyrazoxyfen_CONF52_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/376706
Program:	Orca 5.0.2 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C20H16Cl2N2O3
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

43
pyrazoxyfen_CONF52_octanol
Cl	2.448898	-2.322134	-2.088296
Cl	6.482634	0.374755	0.202000
O	-2.507812	-1.100282	-0.812499
O	0.134295	0.298999	-1.678678
O	-3.287701	0.234006	1.387269
N	-1.787649	-2.500115	0.835787
N	-0.696760	-2.864428	1.535846
C	-0.164893	-1.209484	0.101513
C	-1.530682	-1.513895	-0.015832
C	0.283563	-2.102064	1.123921
C	0.600246	-0.334541	-0.745546
C	2.070336	-0.194226	-0.475923
C	1.628268	-2.265308	1.740493
C	-3.053175	-3.160104	1.049258
C	-2.806137	0.278160	-0.934250
C	-3.295915	0.880495	0.363327
C	2.998850	-1.027880	-1.079970
C	2.531643	0.833365	0.335888
C	-3.762037	2.288303	0.329449
C	4.359964	-0.868811	-0.880252
C	3.886659	1.018654	0.553186
C	4.787183	0.160984	-0.058549
C	-4.248925	2.862428	1.505230
C	-3.726280	3.051821	-0.838410
C	-4.689186	4.174117	1.511988
C	-4.163697	4.366803	-0.827514
C	-4.644573	4.929287	0.346183
H	2.010515	-1.327588	2.142374
H	1.562069	-2.980955	2.559053
H	2.365345	-2.644450	1.032729
H	-3.834801	-2.436643	1.268343
H	-3.341783	-3.747222	0.178702
H	-2.940293	-3.825342	1.899288
H	-1.948104	0.843205	-1.303477
H	-3.588341	0.337423	-1.692582
H	1.822340	1.496152	0.815364
H	5.068530	-1.532848	-1.355788
H	4.230860	1.821793	1.190044
H	-4.284814	2.280604	2.416876
H	-3.354209	2.638373	-1.766741
H	-5.066973	4.611068	2.427007
H	-4.128380	4.951844	-1.736928
H	-4.985596	5.956547	0.353096

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	C17	1.730394
Cl2	C22	1.728623
O3	C15	1.415600
O3	C9	1.326852
O4	C11	1.220335
O5	C16	1.210980
N6	C9	1.328125
N6	N7	1.346419
N6	C14	1.443160
N7	C10	1.308401
C8	C10	1.429381
C8	C9	1.404213
C8	C11	1.438218
C10	C13	1.488301
C11	C12	1.501183
C12	C17	1.386359
C12	C18	1.388447
C13	H28	1.089468
C13	H29	1.089300
C13	H30	1.089936
C14	H33	1.085281
C14	H31	1.087351
C14	H32	1.088977
C15	C16	1.512083
C15	H34	1.091707
C15	H35	1.091065
C16	C19	1.483355
C17	C20	1.384854
C18	C21	1.384781
C18	H36	1.082726
C19	C24	1.395755
C19	C23	1.396116
C20	C22	1.384987
C20	H37	1.081270
C21	H38	1.081247
C21	C22	1.385915
C23	H39	1.082084
C23	C25	1.383620
C24	H40	1.082208
C24	C26	1.385868
C25	C27	1.389739
C25	H41	1.082085
C26	C27	1.387514
C26	H42	1.081921
C27	H43	1.082408

Solvation input


CPCM Dielectric	-0.03190211Eh
Parameters:
Epsilon	9.8629
Refrac	1.4295
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	-2027.45394106	Eh
Nuclear Repulsion	2669.62821671	Eh
Electronic Energy	-4697.08215777	Eh
One Electron Energy	-8087.13352298	Eh
Two Electron Energy	3390.05136521	Eh
Potential Energy	-4048.95309280	Eh
Kinetic Energy	2021.49915175	Eh
Virial Ratio	2.00294573
Dispersion correction	-0.023477978	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-31.70649	30.26935	-1.43714
y	8.63837	-7.02664	1.61172
z	10.60491	-10.42273	0.18218
μ [Debye]			5.50827

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2027.45394106	Eh
Final Single Point Energy	-2027.47741904
CPCM Dielectric	-0.03190211	Eh
Nuclear Repulsion	2669.62821671	Eh
Dispersion correction	-0.023477978	Eh

Report data

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