pyrazoxyfen_CONF2_octanol

Title:	pyrazoxyfen_CONF2_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/376731
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_CONF2_octanol
Cl	0.590455	0.689714	1.441853
Cl	5.786753	1.247359	0.285005
O	-2.720660	-1.797720	-0.988483
O	-0.140017	-0.329389	-2.254900
O	-2.788309	-0.259033	1.197165
N	-1.683913	-3.291739	0.367957
N	-0.484439	-3.660986	0.853839
C	-0.252857	-1.840481	-0.455336
C	-1.598567	-2.226582	-0.424590
C	0.383064	-2.795353	0.394792
C	0.358907	-0.798100	-1.245014
C	1.704619	-0.292307	-0.825032
C	1.821191	-2.947448	0.747618
C	-2.883495	-4.005539	0.731784
C	-2.951886	-0.414039	-1.159359
C	-2.856151	0.344550	0.149760
C	1.910683	0.394739	0.364652
C	2.784561	-0.459763	-1.684887
C	-2.851224	1.824882	0.092707
C	3.159713	0.881545	0.714228
C	4.047057	-0.001782	-1.352569
C	4.220103	0.664426	-0.149724
C	-2.704955	2.539281	1.283483
C	-2.969163	2.522078	-1.110232
C	-2.666557	3.921914	1.269015
C	-2.934714	3.907707	-1.121257
C	-2.778844	4.608528	0.065810
H	2.173812	-2.145614	1.397004
H	1.966134	-3.887976	1.277980
H	2.460785	-2.958009	-0.134828
H	-3.647635	-3.315462	1.085160
H	-3.276436	-4.576283	-0.108720
H	-2.631688	-4.690782	1.535117
H	-2.288858	0.000766	-1.916889
H	-3.974158	-0.330149	-1.536747
H	2.640822	-0.979633	-2.623535
H	3.299103	1.421161	1.640959
H	4.879092	-0.158233	-2.025101
H	-2.614858	2.010059	2.223029
H	-3.087872	2.001571	-2.051425
H	-2.545970	4.467202	2.195872
H	-3.024615	4.439275	-2.059407
H	-2.744124	5.690304	0.054368

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	1.729270
Cl2	C22	1.727192
O3	C15	1.413236
O3	C9	1.327023
O4	C11	1.220035
O5	C16	1.210773
N6	C9	1.330404
N6	N7	1.345794
N6	C14	1.442525
N7	C10	1.308666
C8	C10	1.427898
C8	C11	1.443747
C8	C9	1.400341
C10	C13	1.488566
C11	C12	1.497716
C12	C18	1.390564
C12	C17	1.389188
C13	H29	1.089443
C13	H28	1.090404
C13	H30	1.089910
C14	H31	1.088573
C14	H33	1.085499
C14	H32	1.089311
C15	C16	1.516052
C15	H34	1.088816
C15	H35	1.092932
C16	C19	1.481439
C17	C20	1.385373
C18	C21	1.383502
C18	H36	1.082583
C19	C23	1.396319
C19	C24	1.395369
C20	H37	1.081409
C20	C22	1.384912
C21	C22	1.385862
C21	H38	1.081230
C23	H39	1.082100
C23	C25	1.383242
C24	C26	1.386101
C24	H40	1.082065
C25	C27	1.389874
C25	H41	1.082102
C26	C27	1.387290
C26	H42	1.082022
C27	H43	1.082394

Solvation input


CPCM Dielectric	-0.03200110Eh
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	-2027.45271366	Eh
Nuclear Repulsion	2793.94787897	Eh
Electronic Energy	-4821.40059263	Eh
One Electron Energy	-8336.25849651	Eh
Two Electron Energy	3514.85790388	Eh
Potential Energy	-4048.95639059	Eh
Kinetic Energy	2021.50367693	Eh
Virial Ratio	2.00294288
Dispersion correction	-0.026104786	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-20.55088	19.84909	-0.70179
y	-5.50158	6.44908	0.94750
z	-3.32168	2.56317	-0.75851
μ [Debye]			3.56361

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2027.45271366	Eh
Final Single Point Energy	-2027.47881845
CPCM Dielectric	-0.0320011	Eh
Nuclear Repulsion	2793.94787897	Eh
Dispersion correction	-0.026104786	Eh

Report data

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