pyrazoxyfen_CONF147_water

Title:	pyrazoxyfen_CONF147_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/376690
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_CONF147_water
Cl	2.428777	-2.262264	-0.727699
Cl	3.461038	2.802263	-2.089135
O	-0.944526	-1.438232	-1.275324
O	0.955223	-0.938932	2.772698
O	-2.803388	-0.229469	0.318368
N	-1.612920	-3.258068	-0.103364
N	-1.469975	-3.915426	1.064334
C	-0.232812	-2.029608	1.084762
C	-0.901916	-2.132719	-0.140114
C	-0.666602	-3.186223	1.796435
C	0.707939	-1.055389	1.580572
C	1.409117	-0.139479	0.630559
C	-0.290771	-3.626903	3.163794
C	-2.511961	-3.740806	-1.126076
C	-1.103217	-0.032118	-1.325282
C	-2.074176	0.514665	-0.301504
C	2.188930	-0.575368	-0.436143
C	1.314175	1.231054	0.861638
C	-2.070279	1.978122	-0.081358
C	2.831525	0.322316	-1.274020
C	1.926251	2.148299	0.027194
C	2.679098	1.678825	-1.037466
C	-1.467984	2.856906	-0.982787
C	-2.667209	2.483031	1.074671
C	-1.464950	4.219298	-0.730580
C	-2.644285	3.842669	1.333112
C	-2.045718	4.712515	0.429846
H	-0.668240	-2.942989	3.923853
H	-0.705785	-4.613540	3.362519
H	0.790836	-3.683290	3.286712
H	-3.254473	-2.984152	-1.372654
H	-1.972698	-4.022581	-2.028211
H	-3.020926	-4.615621	-0.735292
H	-0.141186	0.473159	-1.258538
H	-1.498560	0.183157	-2.321862
H	0.719456	1.589731	1.691700
H	3.442763	-0.031797	-2.092515
H	1.814930	3.208441	0.206462
H	-1.004077	2.494030	-1.890815
H	-3.130487	1.811404	1.785327
H	-1.003768	4.895253	-1.437818
H	-3.092954	4.225680	2.239761
H	-2.031384	5.775490	0.631551

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	1.728627
Cl2	C22	1.726138
O3	C9	1.331476
O3	C15	1.415922
O4	C11	1.223060
O5	C16	1.212323
N6	N7	1.347617
N6	C14	1.444732
N6	C9	1.331648
N7	C10	1.308861
C8	C11	1.442201
C8	C9	1.399519
C8	C10	1.425626
C10	C13	1.484964
C11	C12	1.494345
C12	C17	1.391388
C12	C18	1.393116
C13	H30	1.090028
C13	H28	1.089913
C13	H29	1.088660
C14	H33	1.084923
C14	H32	1.088140
C14	H31	1.088416
C15	H35	1.093531
C15	C16	1.513226
C15	H34	1.088698
C16	C19	1.479928
C17	C20	1.385930
C18	C21	1.382849
C18	H36	1.082286
C19	C23	1.395563
C19	C24	1.395586
C20	H37	1.081176
C20	C22	1.385391
C21	H38	1.080940
C21	C22	1.385888
C23	C25	1.385543
C23	H39	1.082314
C24	H40	1.082008
C24	C26	1.384172
C25	C27	1.388216
C25	H41	1.081568
C26	C27	1.389534
C26	H42	1.081672
C27	H43	1.082038

Solvation input


CPCM Dielectric	-0.04540870Eh
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	-2027.44109863	Eh
Nuclear Repulsion	2847.91394933	Eh
Electronic Energy	-4875.35504796	Eh
One Electron Energy	-8442.69002907	Eh
Two Electron Energy	3567.33498111	Eh
Potential Energy	-4048.92445085	Eh
Kinetic Energy	2021.48335222	Eh
Virial Ratio	2.00294722
Dispersion correction	-0.028205995	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-22.45201	21.95378	-0.49822
y	1.08172	1.64157	2.72329
z	7.51698	-10.18291	-2.66592
μ [Debye]			9.76914

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2027.44109863	Eh
Final Single Point Energy	-2027.46930463
CPCM Dielectric	-0.0454087	Eh
Nuclear Repulsion	2847.91394933	Eh
Dispersion correction	-0.028205995	Eh

Report data

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