pyrazoxyfen_CONF242_water

Title:	pyrazoxyfen_CONF242_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/376659
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_CONF242_water
Cl	1.509631	-0.921202	-2.537910
Cl	4.423935	2.838477	-0.091934
O	-0.628309	0.031200	-0.144162
O	2.070242	-3.358894	0.509826
O	-1.793041	0.936426	2.963803
N	-2.061734	-1.774396	-0.416660
N	-2.059840	-3.121722	-0.431074
C	0.014629	-2.364279	-0.006647
C	-0.850475	-1.281544	-0.164357
C	-0.828512	-3.495358	-0.177379
C	1.441363	-2.356181	0.207392
C	2.176865	-1.057229	0.086219
C	-0.464307	-4.933469	-0.130699
C	-3.296444	-1.050666	-0.620820
C	-0.347734	0.633036	1.121905
C	-1.605905	1.164574	1.786087
C	2.251089	-0.326694	-1.093559
C	2.848431	-0.573437	1.204330
C	-2.564721	1.962200	0.990076
C	2.943866	0.870558	-1.162720
C	3.536782	0.626603	1.168644
C	3.571636	1.338271	-0.019728
C	-2.180284	2.631749	-0.172114
C	-3.884358	2.060700	1.435188
C	-3.102784	3.393610	-0.872523
C	-4.806897	2.806258	0.722654
C	-4.416391	3.476056	-0.430922
H	-0.113581	-5.224004	0.859677
H	-1.327151	-5.549269	-0.378803
H	0.333114	-5.166181	-0.836832
H	-3.098588	-0.091035	-1.088771
H	-3.929228	-1.635594	-1.281700
H	-3.815856	-0.892588	0.322827
H	0.130554	-0.071386	1.803331
H	0.348065	1.454915	0.936172
H	2.808801	-1.131524	2.130919
H	2.997645	1.422412	-2.091148
H	4.035781	0.996241	2.053465
H	-1.160166	2.589362	-0.530554
H	-4.195679	1.538930	2.330881
H	-2.795469	3.921835	-1.765235
H	-5.831183	2.867212	1.065613
H	-5.136556	4.064274	-0.984407

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	1.728974
Cl2	C22	1.726918
O3	C15	1.429634
O3	C9	1.331564
O4	C11	1.221634
O5	C16	1.214120
N6	N7	1.347404
N6	C14	1.445675
N6	C9	1.331806
N7	C10	1.311539
C8	C10	1.421047
C8	C11	1.442722
C8	C9	1.394845
C10	C13	1.484246
C11	C12	1.497639
C12	C17	1.389628
C12	C18	1.391125
C13	H30	1.090256
C13	H28	1.090075
C13	H29	1.088699
C14	H31	1.085825
C14	H32	1.085964
C14	H33	1.088691
C15	H35	1.092757
C15	H34	1.090555
C15	C16	1.518771
C16	C19	1.479584
C17	C20	1.384968
C18	H36	1.082404
C18	C21	1.383906
C19	C23	1.395268
C19	C24	1.396162
C20	H37	1.081394
C20	C22	1.385381
C21	H38	1.080990
C21	C22	1.385610
C23	C25	1.386366
C23	H39	1.082089
C24	H40	1.082326
C24	C26	1.383705
C25	H41	1.081850
C25	C27	1.388298
C26	H42	1.081896
C26	C27	1.389914
C27	H43	1.082120

Solvation input


CPCM Dielectric	-0.04392499Eh
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	-2027.44176579	Eh
Nuclear Repulsion	2789.06347428	Eh
Electronic Energy	-4816.50524006	Eh
One Electron Energy	-8323.90346389	Eh
Two Electron Energy	3507.39822382	Eh
Potential Energy	-4048.92884673	Eh
Kinetic Energy	2021.48708095	Eh
Virial Ratio	2.00294570
Dispersion correction	-0.026882666	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-27.80327	26.31533	-1.48795
y	-3.56460	6.27094	2.70635
z	6.04783	-6.80068	-0.75285
μ [Debye]			8.07999

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2027.44176579	Eh
Final Single Point Energy	-2027.46864845
CPCM Dielectric	-0.04392499	Eh
Nuclear Repulsion	2789.06347428	Eh
Dispersion correction	-0.026882666	Eh

Report data

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