pyrazoxyfen_CONF102_water

Title:	pyrazoxyfen_CONF102_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/376696
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_CONF102_water
Cl	0.106929	-0.222623	-2.274845
Cl	2.664728	3.835084	0.098938
O	-1.206793	-1.669642	1.814990
O	2.467161	-2.702041	-0.421689
O	-2.533497	-0.230544	0.000556
N	-1.832998	-3.379646	0.466023
N	-1.412333	-4.202926	-0.508172
C	0.167616	-2.650867	-0.075775
C	-0.936630	-2.431892	0.754009
C	-0.213406	-3.792724	-0.837191
C	1.476048	-2.029455	-0.192188
C	1.671167	-0.550765	-0.084274
C	0.542530	-4.463992	-1.927153
C	-3.114138	-3.575217	1.102646
C	-1.005345	-0.272475	1.807693
C	-1.783480	0.412063	0.704264
C	1.129031	0.343798	-0.999636
C	2.539186	-0.057331	0.885778
C	-1.574396	1.862587	0.513595
C	1.424462	1.697315	-0.952806
C	2.831314	1.291654	0.969099
C	2.275506	2.155115	0.037323
C	-2.086184	2.467389	-0.634998
C	-0.852385	2.628419	1.429824
C	-1.868767	3.814124	-0.867476
C	-0.646360	3.978420	1.199414
C	-1.148324	4.570720	0.048790
H	1.402972	-5.014393	-1.547536
H	-0.103192	-5.169373	-2.447425
H	0.911964	-3.742389	-2.656592
H	-3.686347	-2.650472	1.110898
H	-3.660208	-4.317096	0.529234
H	-3.000847	-3.935962	2.123683
H	-1.371297	0.080587	2.774410
H	0.053896	-0.016971	1.760083
H	2.980794	-0.739610	1.600457
H	1.001833	2.376543	-1.679999
H	3.495301	1.658726	1.739127
H	-2.640875	1.881568	-1.355637
H	-0.442583	2.186422	2.328606
H	-2.258289	4.275329	-1.765095
H	-0.085825	4.565693	1.913469
H	-0.977420	5.623239	-0.135499

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	1.729648
Cl2	C22	1.725568
O3	C15	1.411634
O3	C9	1.334052
O4	C11	1.219569
O5	C16	1.212714
N6	C14	1.443903
N6	C9	1.335908
N6	N7	1.343058
N7	C10	1.309177
C8	C11	1.453169
C8	C10	1.424349
C8	C9	1.398517
C10	C13	1.486626
C11	C12	1.495407
C12	C18	1.392097
C12	C17	1.389979
C13	H30	1.090538
C13	H28	1.089684
C13	H29	1.088670
C14	H31	1.087495
C14	H33	1.088801
C14	H32	1.085071
C15	H34	1.092298
C15	C16	1.513817
C15	H35	1.090661
C16	C19	1.477867
C17	C20	1.386175
C18	C21	1.382766
C18	H36	1.082261
C19	C24	1.395448
C19	C23	1.395342
C20	C22	1.383551
C20	H37	1.081099
C21	H38	1.081001
C21	C22	1.386612
C23	C25	1.383839
C23	H39	1.081753
C24	H40	1.082177
C24	C26	1.384932
C25	C27	1.389611
C25	H41	1.081738
C26	C27	1.388064
C26	H42	1.081186
C27	H43	1.082112

Solvation input


CPCM Dielectric	-0.04467698Eh
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	-2027.43810111	Eh
Nuclear Repulsion	2907.43514512	Eh
Electronic Energy	-4934.87324623	Eh
One Electron Energy	-8561.96001943	Eh
Two Electron Energy	3627.08677320	Eh
Potential Energy	-4048.93453791	Eh
Kinetic Energy	2021.49643680	Eh
Virial Ratio	2.00293924
Dispersion correction	-0.031121547	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-11.92305	11.55468	-0.36837
y	-8.02489	11.10450	3.07961
z	7.47444	-5.18095	2.29349
μ [Debye]			9.80482

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2027.43810111	Eh
Final Single Point Energy	-2027.46922266
CPCM Dielectric	-0.04467698	Eh
Nuclear Repulsion	2907.43514512	Eh
Dispersion correction	-0.031121547	Eh

Report data

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