pyrazoxyfen_CONF16_water

Title:	pyrazoxyfen_CONF16_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/376683
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_CONF16_water
Cl	0.311703	0.589914	-1.425490
Cl	5.558095	1.473551	-0.888560
O	-2.598884	-1.825395	1.368393
O	0.128729	-0.446346	2.416326
O	-3.049694	-0.373721	-0.844085
N	-1.706924	-3.331246	-0.092608
N	-0.564111	-3.683431	-0.712854
C	-0.207611	-1.868871	0.575124
C	-1.542472	-2.267640	0.690497
C	0.339715	-2.808591	-0.347735
C	0.484775	-0.838498	1.314890
C	1.731738	-0.260502	0.726240
C	1.731913	-2.929448	-0.858440
C	-2.940488	-4.039458	-0.340854
C	-2.789622	-0.428874	1.506580
C	-2.849769	0.270693	0.163740
C	1.758465	0.396690	-0.498975
C	2.911015	-0.333914	1.460845
C	-2.710078	1.743193	0.131409
C	2.928271	0.940777	-1.003313
C	4.096426	0.186484	0.974040
C	4.090629	0.815886	-0.260646
C	-3.185252	2.431776	-0.987949
C	-2.076859	2.454376	1.151315
C	-3.040909	3.804343	-1.077861
C	-1.923039	3.828989	1.051736
C	-2.405327	4.505245	-0.059166
H	2.464763	-2.901293	-0.052543
H	1.847938	-3.874426	-1.386998
H	1.982016	-2.129230	-1.555595
H	-3.263308	-4.595274	0.537524
H	-3.726485	-3.346918	-0.635553
H	-2.767743	-4.737553	-1.152960
H	-3.763560	-0.302994	1.985836
H	-2.049864	-0.000349	2.178196
H	2.907386	-0.829906	2.422784
H	2.929653	1.455321	-1.954212
H	5.007437	0.102631	1.549841
H	-3.678925	1.892506	-1.785731
H	-1.672763	1.952280	2.018993
H	-3.419781	4.329681	-1.944346
H	-1.420339	4.369527	1.842437
H	-2.285402	5.578070	-0.133883

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	1.728839
Cl2	C22	1.726342
O3	C9	1.330838
O3	C15	1.416244
O4	C11	1.222176
O5	C16	1.212828
N6	C9	1.330998
N6	C14	1.443908
N6	N7	1.347131
N7	C10	1.309793
C8	C9	1.397920
C8	C11	1.445102
C8	C10	1.426292
C10	C13	1.487831
C11	C12	1.495161
C12	C18	1.391304
C12	C17	1.390600
C13	H28	1.089648
C13	H30	1.090379
C13	H29	1.088953
C14	H31	1.088436
C14	H33	1.084755
C14	H32	1.088233
C15	C16	1.515332
C15	H34	1.092743
C15	H35	1.087172
C16	C19	1.479464
C17	C20	1.385220
C18	C21	1.383110
C18	H36	1.082288
C19	C24	1.395334
C19	C23	1.397462
C20	C22	1.385001
C20	H37	1.081187
C21	C22	1.385868
C21	H38	1.080981
C23	C25	1.383062
C23	H39	1.082119
C24	C26	1.386772
C24	H40	1.080860
C25	C27	1.390312
C25	H41	1.081813
C26	C27	1.387093
C26	H42	1.081710
C27	H43	1.082090

Solvation input


CPCM Dielectric	-0.03750043Eh
Parameters:
Epsilon	78.3550
Refrac	1.3328
Epsilon function type	CPCM
Radii (Å):
Cl	2.3800
O	1.5200
N	1.8900
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-2027.44334922	Eh
Nuclear Repulsion	2816.67090142	Eh
Electronic Energy	-4844.11425064	Eh
One Electron Energy	-8381.65037062	Eh
Two Electron Energy	3537.53611998	Eh
Potential Energy	-4048.93909901	Eh
Kinetic Energy	2021.49574979	Eh
Virial Ratio	2.00294218
Dispersion correction	-0.026962653	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-18.50623	18.24573	-0.26050
y	-5.59945	6.78407	1.18462
z	4.73019	-4.05197	0.67822
μ [Debye]			3.53225

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2027.44334922	Eh
Final Single Point Energy	-2027.47031187
CPCM Dielectric	-0.03750043	Eh
Nuclear Repulsion	2816.67090142	Eh
Dispersion correction	-0.026962653	Eh

Report data

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