pyrazoxyfen_CONF55_octanol

Title:	pyrazoxyfen_CONF55_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/376704
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_CONF55_octanol
Cl	2.607589	-2.225418	-2.131170
Cl	6.341176	0.604785	0.488149
O	-2.539129	-1.162438	-0.899921
O	0.133466	0.173199	-1.769362
O	-3.274758	0.160434	1.317862
N	-1.838886	-2.602648	0.723289
N	-0.755484	-2.982419	1.428033
C	-0.205847	-1.302189	0.030568
C	-1.569831	-1.603266	-0.108692
C	0.230154	-2.213321	1.042003
C	0.571266	-0.418251	-0.795827
C	2.015210	-0.208667	-0.444025
C	1.570416	-2.392922	1.663304
C	-3.110518	-3.256750	0.917985
C	-2.802709	0.224497	-1.004925
C	-3.261950	0.824378	0.305220
C	3.024359	-0.948226	-1.040787
C	2.367199	0.796973	0.446326
C	-3.679562	2.247473	0.295898
C	4.360831	-0.714948	-0.761824
C	3.694783	1.057991	0.740722
C	4.678377	0.295777	0.130721
C	-3.626301	3.026815	-0.860742
C	-4.140797	2.818708	1.483432
C	-4.022567	4.354495	-0.827446
C	-4.539052	4.143390	1.512769
C	-4.478583	4.913826	0.357707
H	1.939315	-1.471310	2.112517
H	1.504533	-3.146481	2.447236
H	2.317109	-2.730403	0.944572
H	-3.002601	-3.950940	1.745371
H	-3.884681	-2.532998	1.162638
H	-3.406536	-3.812056	0.029198
H	-1.935132	0.771128	-1.380303
H	-3.592533	0.313052	-1.753127
H	1.592323	1.382833	0.924508
H	5.134383	-1.307744	-1.230532
H	3.953734	1.844292	1.436173
H	-3.273877	2.615405	-1.797625
H	-4.188917	2.224528	2.386514
H	-3.974529	4.952012	-1.728158
H	-4.896803	4.578170	2.436833
H	-4.787577	5.950916	0.382007

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	1.730275
Cl2	C22	1.728624
O3	C15	1.415658
O3	C9	1.326616
O4	C11	1.220349
O5	C16	1.210962
N6	C9	1.327911
N6	N7	1.347089
N6	C14	1.443192
N7	C10	1.308439
C8	C10	1.429426
C8	C9	1.403743
C8	C11	1.438117
C10	C13	1.488144
C11	C12	1.500888
C12	C17	1.386165
C12	C18	1.388500
C13	H28	1.089609
C13	H29	1.089376
C13	H30	1.089963
C14	H31	1.085409
C14	H32	1.087658
C14	H33	1.089006
C15	C16	1.512362
C15	H34	1.091973
C15	H35	1.091545
C16	C19	1.483134
C17	C20	1.385062
C18	H36	1.082739
C18	C21	1.384658
C19	C23	1.395717
C19	C24	1.396168
C20	C22	1.385293
C20	H37	1.081424
C21	H38	1.081192
C21	C22	1.385831
C23	H39	1.082225
C23	C25	1.385954
C24	H40	1.082092
C24	C26	1.383564
C25	C27	1.387584
C25	H41	1.081950
C26	C27	1.389747
C26	H42	1.082088
C27	H43	1.082416

Solvation input


CPCM Dielectric	-0.03227586Eh
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	-2027.45416518	Eh
Nuclear Repulsion	2673.87159224	Eh
Electronic Energy	-4701.32575742	Eh
One Electron Energy	-8095.57541594	Eh
Two Electron Energy	3394.24965852	Eh
Potential Energy	-4048.95056819	Eh
Kinetic Energy	2021.49640301	Eh
Virial Ratio	2.00294720
Dispersion correction	-0.023505852	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-31.77756	30.30651	-1.47105
y	7.56408	-5.91416	1.64992
z	9.95225	-9.70545	0.24680
μ [Debye]			5.65351

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2027.45416518	Eh
Final Single Point Energy	-2027.47767103
CPCM Dielectric	-0.03227586	Eh
Nuclear Repulsion	2673.87159224	Eh
Dispersion correction	-0.023505852	Eh

Report data

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