pyrazoxyfen_CONF195_octanol

Title:	pyrazoxyfen_CONF195_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/376734
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_CONF195_octanol
Cl	0.668414	0.901304	-2.768886
Cl	2.850497	3.359284	1.427657
O	-1.146776	-1.302026	1.417861
O	1.274752	-1.987155	-2.178519
O	-2.439193	-0.053498	-1.190514
N	-1.373401	-3.595936	1.079565
N	-0.940102	-4.580490	0.277659
C	0.004823	-2.632135	-0.334962
C	-0.843754	-2.414722	0.746710
C	-0.117697	-4.027799	-0.581488
C	0.837804	-1.703974	-1.078305
C	1.230078	-0.407420	-0.445208
C	0.553693	-4.854017	-1.617810
C	-2.332803	-3.886770	2.117366
C	-2.398604	-0.680277	1.086798
C	-2.185559	0.301960	-0.059836
C	1.271679	0.791566	-1.156245
C	1.700402	-0.402167	0.865496
C	-1.677517	1.659048	0.238720
C	1.760596	1.954525	-0.584772
C	2.203156	0.743108	1.455845
C	2.228790	1.914290	0.717246
C	-1.189273	2.004980	1.499549
C	-1.686791	2.619510	-0.775748
C	-0.719001	3.286317	1.740045
C	-1.227054	3.900375	-0.529159
C	-0.739456	4.235358	0.728996
H	0.320037	-5.906156	-1.461519
H	0.227463	-4.581199	-2.621579
H	1.637336	-4.738141	-1.588114
H	-3.344029	-3.930901	1.714310
H	-2.085481	-4.848194	2.560271
H	-2.288479	-3.126187	2.892035
H	-3.142744	-1.418435	0.779931
H	-2.756490	-0.194328	1.992623
H	1.704845	-1.323057	1.434130
H	1.773719	2.876737	-1.148473
H	2.572922	0.716373	2.471341
H	-1.156763	1.284172	2.305534
H	-2.064882	2.364978	-1.756646
H	-0.334438	3.541668	2.718390
H	-1.245575	4.640540	-1.318547
H	-0.375086	5.236613	0.919658

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	1.725277
Cl2	C22	1.726039
O3	C9	1.334301
O3	C15	1.436401
O4	C11	1.217204
O5	C16	1.212070
N6	C9	1.336632
N6	N7	1.341696
N6	C14	1.442937
N7	C10	1.311469
C8	C11	1.451861
C8	C10	1.422556
C8	C9	1.391893
C10	C13	1.485720
C11	C12	1.495240
C12	C18	1.392543
C12	C17	1.394587
C13	H30	1.090225
C13	H29	1.090141
C13	H28	1.089045
C14	H33	1.086537
C14	H31	1.089486
C14	H32	1.087046
C15	H35	1.088461
C15	H34	1.092149
C15	C16	1.524778
C16	C19	1.479503
C17	C20	1.384953
C18	C21	1.383087
C18	H36	1.082314
C19	C23	1.395615
C19	C24	1.397039
C20	H37	1.080928
C20	C22	1.384224
C21	H38	1.081052
C21	C22	1.384866
C23	C25	1.385936
C23	H39	1.081773
C24	C26	1.383033
C24	H40	1.081619
C25	H41	1.081782
C25	C27	1.386837
C26	H42	1.082276
C26	C27	1.390295
C27	H43	1.082418

Solvation input


CPCM Dielectric	-0.03921810Eh
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	-2027.44695110	Eh
Nuclear Repulsion	2906.39319266	Eh
Electronic Energy	-4933.84014375	Eh
One Electron Energy	-8560.50638420	Eh
Two Electron Energy	3626.66624045	Eh
Potential Energy	-4048.94323172	Eh
Kinetic Energy	2021.49628062	Eh
Virial Ratio	2.00294370
Dispersion correction	-0.031031908	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-14.82163	13.55869	-1.26295
y	-14.71110	15.89496	1.18385
z	11.10170	-7.43117	3.67053
μ [Debye]			10.31523

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2027.4469511	Eh
Final Single Point Energy	-2027.477983
CPCM Dielectric	-0.0392181	Eh
Nuclear Repulsion	2906.39319266	Eh
Dispersion correction	-0.031031908	Eh

Report data

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