pyrazoxyfen_CONF145_octanol

Title:	pyrazoxyfen_CONF145_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/376750
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_CONF145_octanol
Cl	2.532062	-2.144275	0.913786
Cl	3.595174	3.082755	1.286568
O	-0.716179	-1.177380	1.548890
O	0.843958	-1.495311	-2.656737
O	-2.825594	-0.259162	0.080704
N	-1.578339	-3.126314	0.767822
N	-1.577316	-3.972015	-0.279358
C	-0.276297	-2.186746	-0.729335
C	-0.825412	-2.050347	0.550055
C	-0.819988	-3.420572	-1.193178
C	0.658673	-1.365291	-1.458406
C	1.422551	-0.297653	-0.741441
C	-0.596756	-4.102042	-2.494442
C	-2.373777	-3.400770	1.939513
C	-0.902533	0.215760	1.384956
C	-2.033994	0.579361	0.447627
C	2.264759	-0.536141	0.339267
C	1.312292	1.006885	-1.216288
C	-2.105524	1.984858	-0.015447
C	2.944925	0.496186	0.966040
C	1.968684	2.057027	-0.600863
C	2.773719	1.787516	0.494521
C	-2.899357	2.282373	-1.123874
C	-1.393853	3.007690	0.612323
C	-2.965785	3.578133	-1.605633
C	-1.478019	4.307434	0.138957
C	-2.258115	4.592748	-0.973173
H	-1.086348	-5.075125	-2.490059
H	-0.999451	-3.523818	-3.325998
H	0.463926	-4.257266	-2.693149
H	-1.747810	-3.546381	2.818354
H	-3.076538	-2.590727	2.128874
H	-2.932811	-4.312504	1.753224
H	-1.140923	0.597956	2.381630
H	0.021902	0.701523	1.077324
H	0.674656	1.209838	-2.066857
H	3.599620	0.293256	1.802490
H	1.849796	3.066360	-0.969740
H	-3.452025	1.495887	-1.621012
H	-0.775639	2.807720	1.477948
H	-3.570238	3.798615	-2.475476
H	-0.929450	5.096645	0.635755
H	-2.313873	5.606294	-1.348936

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	1.728473
Cl2	C22	1.726201
O3	C15	1.415076
O3	C9	1.331043
O4	C11	1.219522
O5	C16	1.210117
N6	C14	1.442535
N6	N7	1.346030
N6	C9	1.331175
N7	C10	1.308702
C8	C9	1.398918
C8	C10	1.425860
C8	C11	1.442394
C10	C13	1.485773
C11	C12	1.495794
C12	C18	1.392644
C12	C17	1.390727
C13	H30	1.090241
C13	H29	1.089950
C13	H28	1.089316
C14	H31	1.088760
C14	H32	1.088990
C14	H33	1.085579
C15	H35	1.088661
C15	H34	1.093738
C15	C16	1.513603
C16	C19	1.481545
C17	C20	1.386062
C18	H36	1.082237
C18	C21	1.382894
C19	C24	1.395262
C19	C23	1.395456
C20	H37	1.081413
C20	C22	1.385343
C21	H38	1.081183
C21	C22	1.385851
C23	C25	1.384015
C23	H39	1.082196
C24	C26	1.385819
C24	H40	1.082351
C25	C27	1.389333
C25	H41	1.081944
C26	C27	1.388088
C26	H42	1.081938
C27	H43	1.082397

Solvation input


CPCM Dielectric	-0.03672973Eh
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	-2027.44939622	Eh
Nuclear Repulsion	2842.07444128	Eh
Electronic Energy	-4869.52383750	Eh
One Electron Energy	-8430.93607517	Eh
Two Electron Energy	3561.41223766	Eh
Potential Energy	-4048.95226100	Eh
Kinetic Energy	2021.50286479	Eh
Virial Ratio	2.00294164
Dispersion correction	-0.027845214	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-23.45697	23.08619	-0.37078
y	0.22257	2.76340	2.98597
z	-5.76492	7.70369	1.93878
μ [Debye]			9.09820

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2027.44939622	Eh
Final Single Point Energy	-2027.47724143
CPCM Dielectric	-0.03672973	Eh
Nuclear Repulsion	2842.07444128	Eh
Dispersion correction	-0.027845214	Eh

Report data

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