pyrazoxyfen_CONF185_water

Title:	pyrazoxyfen_CONF185_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/376676
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_CONF185_water
Cl	2.338884	-2.261668	0.909109
Cl	3.995467	2.791044	1.420759
O	-0.755652	-0.998654	1.482695
O	0.783951	-1.296481	-2.711310
O	-3.066233	-0.166123	0.335362
N	-1.615344	-2.966591	0.722311
N	-1.644205	-3.796562	-0.338555
C	-0.357704	-2.003375	-0.798765
C	-0.875260	-1.885108	0.494387
C	-0.914670	-3.229282	-1.266367
C	0.625392	-1.215270	-1.502143
C	1.495070	-0.266324	-0.741270
C	-0.729953	-3.883851	-2.586360
C	-2.370489	-3.258474	1.917995
C	-0.943875	0.383931	1.238517
C	-2.224638	0.692719	0.493840
C	2.268113	-0.623701	0.359643
C	1.557430	1.052229	-1.189406
C	-2.395895	2.067195	-0.031171
C	3.045533	0.309603	1.027620
C	2.312401	2.005090	-0.531349
C	3.046235	1.620100	0.579855
C	-1.467956	3.079522	0.222019
C	-3.517504	2.350411	-0.813966
C	-1.657888	4.348545	-0.301957
C	-3.700418	3.616558	-1.341196
C	-2.770607	4.617562	-1.086492
H	-1.238233	-4.846366	-2.598990
H	-1.137581	-3.275411	-3.393615
H	0.323515	-4.053775	-2.809505
H	-1.716277	-3.349684	2.782576
H	-3.112074	-2.485060	2.108667
H	-2.880145	-4.204179	1.766636
H	-0.988917	0.857028	2.222393
H	-0.087695	0.811468	0.720790
H	0.971255	1.347430	-2.049873
H	3.646477	0.013692	1.876452
H	2.326907	3.027937	-0.880436
H	-0.591853	2.900519	0.830962
H	-4.245098	1.576747	-1.019647
H	-0.933818	5.125797	-0.098574
H	-4.567584	3.824846	-1.953429
H	-2.913454	5.606991	-1.500768

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	1.729120
Cl2	C22	1.726056
O3	C9	1.332989
O3	C15	1.416542
O4	C11	1.222220
O5	C16	1.212851
N6	N7	1.347264
N6	C14	1.443987
N6	C9	1.330143
N7	C10	1.309528
C8	C9	1.397889
C8	C10	1.425381
C8	C11	1.443027
C10	C13	1.484912
C11	C12	1.495248
C12	C18	1.394022
C12	C17	1.391878
C13	H30	1.090166
C13	H29	1.089964
C13	H28	1.088551
C14	H31	1.088032
C14	H32	1.088335
C14	H33	1.084904
C15	C16	1.513356
C15	H34	1.092640
C15	H35	1.088059
C16	C19	1.481266
C17	C20	1.386229
C18	C21	1.382376
C18	H36	1.082196
C19	C24	1.396777
C19	C23	1.396418
C20	H37	1.081301
C20	C22	1.384881
C21	H38	1.080874
C21	C22	1.386183
C23	C25	1.386017
C23	H39	1.081855
C24	C26	1.383675
C24	H40	1.081783
C25	H41	1.081556
C25	C27	1.387807
C26	C27	1.389760
C26	H42	1.081753
C27	H43	1.082127

Solvation input


CPCM Dielectric	-0.04431687Eh
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	-2027.44239631	Eh
Nuclear Repulsion	2816.21742318	Eh
Electronic Energy	-4843.65981950	Eh
One Electron Energy	-8379.23626818	Eh
Two Electron Energy	3535.57644869	Eh
Potential Energy	-4048.93163240	Eh
Kinetic Energy	2021.48923609	Eh
Virial Ratio	2.00294494
Dispersion correction	-0.026708888	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-24.58824	24.45310	-0.13514
y	1.76223	1.38986	3.15209
z	-6.86647	8.66881	1.80234
μ [Debye]			9.23564

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2027.44239631	Eh
Final Single Point Energy	-2027.4691052
CPCM Dielectric	-0.04431687	Eh
Nuclear Repulsion	2816.21742318	Eh
Dispersion correction	-0.026708888	Eh

Report data

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