pyrazoxyfen_CONF186_water

Title:	pyrazoxyfen_CONF186_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/376675
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_CONF186_water
Cl	2.224580	-2.426803	-0.806793
Cl	3.701493	2.389568	-2.575349
O	-0.985352	-1.229087	-1.139312
O	1.190771	-0.721665	2.733121
O	-3.090279	-0.187742	0.203295
N	-1.657080	-3.021483	0.100254
N	-1.485238	-3.642317	1.283944
C	-0.187837	-1.801149	1.185883
C	-0.915269	-1.921495	-0.001862
C	-0.626548	-2.917087	1.955848
C	0.867133	-0.891259	1.566714
C	1.600336	-0.127239	0.511383
C	-0.200381	-3.323411	3.318721
C	-2.611639	-3.512100	-0.866651
C	-1.154312	0.177425	-1.113694
C	-2.300306	0.622775	-0.232369
C	2.205880	-0.710610	-0.597964
C	1.706456	1.254222	0.667471
C	-2.405809	2.066373	0.079192
C	2.860053	0.055967	-1.549384
C	2.338514	2.042845	-0.275904
C	2.905040	1.429830	-1.382320
C	-3.379300	2.485788	0.988531
C	-1.557157	3.013384	-0.497185
C	-3.494730	3.823835	1.320570
C	-1.681425	4.354160	-0.168863
C	-2.645357	4.760223	0.743159
H	-0.654664	-4.277267	3.581849
H	0.882229	-3.434057	3.385801
H	-0.498176	-2.589789	4.067248
H	-2.124149	-3.773392	-1.803404
H	-3.074799	-4.402446	-0.454448
H	-3.384445	-2.770139	-1.058784
H	-0.231279	0.678854	-0.828666
H	-1.369137	0.471176	-2.144014
H	1.249717	1.727039	1.526791
H	3.331568	-0.414072	-2.401223
H	2.386813	3.115008	-0.147900
H	-4.043631	1.763789	1.444355
H	-0.795732	2.724720	-1.209366
H	-4.246724	4.138707	2.031394
H	-1.021527	5.080932	-0.622830
H	-2.736219	5.806251	1.004573

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	1.728953
Cl2	C22	1.725906
O3	C9	1.333467
O3	C15	1.416856
O4	C11	1.222297
O5	C16	1.212765
N6	C9	1.330671
N6	C14	1.444574
N6	N7	1.347623
N7	C10	1.309489
C8	C9	1.397991
C8	C11	1.444262
C8	C10	1.425002
C10	C13	1.484635
C11	C12	1.495004
C12	C18	1.394295
C12	C17	1.391997
C13	H29	1.090315
C13	H30	1.089576
C13	H28	1.088784
C14	H32	1.084963
C14	H33	1.088416
C14	H31	1.087854
C15	C16	1.512737
C15	H35	1.092702
C15	H34	1.088422
C16	C19	1.480600
C17	C20	1.385923
C18	C21	1.382527
C18	H36	1.081941
C19	C23	1.396600
C19	C24	1.396156
C20	H37	1.081153
C20	C22	1.384714
C21	H38	1.080857
C21	C22	1.385964
C23	C25	1.383454
C23	H39	1.081847
C24	C26	1.385972
C24	H40	1.081803
C25	H41	1.081624
C25	C27	1.389842
C26	H42	1.081549
C26	C27	1.387745
C27	H43	1.082020

Solvation input


CPCM Dielectric	-0.04451265Eh
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	-2027.44241207	Eh
Nuclear Repulsion	2815.05288377	Eh
Electronic Energy	-4842.49529584	Eh
One Electron Energy	-8376.92671364	Eh
Two Electron Energy	3534.43141780	Eh
Potential Energy	-4048.93148696	Eh
Kinetic Energy	2021.48907489	Eh
Virial Ratio	2.00294503
Dispersion correction	-0.026698092	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-23.31157	22.86282	-0.44875
y	3.41387	-0.65284	2.76103
z	10.47343	-12.76079	-2.28736
μ [Debye]			9.18454

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2027.44241207	Eh
Final Single Point Energy	-2027.46911016
CPCM Dielectric	-0.04451265	Eh
Nuclear Repulsion	2815.05288377	Eh
Dispersion correction	-0.026698092	Eh

Report data

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