pyrazoxyfen_CONF195_water

Title:	pyrazoxyfen_CONF195_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/376673
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_water
Cl	0.642415	0.908544	-2.758187
Cl	2.834243	3.357583	1.437465
O	-1.131932	-1.296927	1.412291
O	1.277908	-1.983665	-2.186257
O	-2.465651	-0.061812	-1.171354
N	-1.371577	-3.590564	1.073136
N	-0.939166	-4.578301	0.271480
C	0.011410	-2.632205	-0.340780
C	-0.838341	-2.411846	0.740525
C	-0.112639	-4.027759	-0.585499
C	0.842194	-1.703954	-1.081109
C	1.232302	-0.409336	-0.446693
C	0.566391	-4.853515	-1.616336
C	-2.348887	-3.868163	2.099808
C	-2.394362	-0.681021	1.107646
C	-2.198776	0.298730	-0.042472
C	1.261930	0.793747	-1.151318
C	1.711054	-0.408855	0.861191
C	-1.684067	1.653966	0.244537
C	1.744820	1.957208	-0.576777
C	2.210687	0.736542	1.454017
C	2.221579	1.912053	0.722030
C	-1.191478	2.003696	1.502949
C	-1.688367	2.608640	-0.775807
C	-0.713206	3.283407	1.735587
C	-1.219853	3.887730	-0.537036
C	-0.729340	4.226838	0.719096
H	0.341334	-5.906852	-1.458893
H	0.241693	-4.586212	-2.621839
H	1.648619	-4.728691	-1.581577
H	-3.352060	-3.918809	1.679777
H	-2.108685	-4.820509	2.564258
H	-2.318179	-3.094809	2.861597
H	-3.141254	-1.421799	0.815933
H	-2.735099	-0.195822	2.019682
H	1.723903	-1.332640	1.424687
H	1.745683	2.883237	-1.134030
H	2.586634	0.706864	2.466876
H	-1.162699	1.287559	2.312878
H	-2.067904	2.353045	-1.755623
H	-0.326257	3.541845	2.711768
H	-1.234728	4.623464	-1.330117
H	-0.360216	5.227083	0.903782

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	1.725979
Cl2	C22	1.725329
O3	C9	1.334357
O3	C15	1.437316
O4	C11	1.220425
O5	C16	1.214738
N6	C9	1.335794
N6	N7	1.343598
N6	C14	1.444386
N7	C10	1.311738
C8	C11	1.449117
C8	C10	1.422268
C8	C9	1.392787
C10	C13	1.485119
C11	C12	1.493554
C12	C18	1.392754
C12	C17	1.394555
C13	H30	1.089957
C13	H29	1.089916
C13	H28	1.088558
C14	H33	1.085975
C14	H31	1.088736
C14	H32	1.086450
C15	H35	1.087809
C15	H34	1.091648
C15	C16	1.523462
C16	C19	1.477824
C17	C20	1.384529
C18	C21	1.383116
C18	H36	1.082161
C19	C23	1.395907
C19	C24	1.397327
C20	H37	1.080769
C20	C22	1.384282
C21	H38	1.080787
C21	C22	1.384828
C23	C25	1.385830
C23	H39	1.081511
C24	C26	1.382964
C24	H40	1.081396
C25	H41	1.081411
C25	C27	1.386931
C26	H42	1.081898
C26	C27	1.390491
C27	H43	1.082059

Solvation input


CPCM Dielectric	-0.04872507Eh
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	-2027.44062884	Eh
Nuclear Repulsion	2908.52876092	Eh
Electronic Energy	-4935.96938977	Eh
One Electron Energy	-8564.86522633	Eh
Two Electron Energy	3628.89583656	Eh
Potential Energy	-4048.93494986	Eh
Kinetic Energy	2021.49432102	Eh
Virial Ratio	2.00294154
Dispersion correction	-0.031088589	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-14.68472	13.39317	-1.29155
y	-14.69430	15.98217	1.28787
z	11.04143	-7.05236	3.98907
μ [Debye]			11.14902

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2027.44062884	Eh
Final Single Point Energy	-2027.47171743
CPCM Dielectric	-0.04872507	Eh
Nuclear Repulsion	2908.52876092	Eh
Dispersion correction	-0.031088589	Eh

Report data

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