pyrazoxyfen_CONF22_water

Title:	pyrazoxyfen_CONF22_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/376668
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_CONF22_water
Cl	0.468429	0.691015	1.382231
Cl	5.686181	1.360075	0.407871
O	-2.706080	-1.835691	-1.043089
O	-0.085105	-0.445973	-2.341997
O	-2.888997	-0.294687	1.147661
N	-1.684405	-3.312530	0.352594
N	-0.490005	-3.662831	0.867670
C	-0.248845	-1.867553	-0.474004
C	-1.591147	-2.261237	-0.457612
C	0.379068	-2.798578	0.406292
C	0.377698	-0.850838	-1.285668
C	1.689107	-0.296261	-0.828148
C	1.812804	-2.925879	0.781954
C	-2.890396	-4.021838	0.710062
C	-2.919155	-0.446750	-1.214135
C	-2.845697	0.308463	0.095927
C	1.833575	0.411870	0.358853
C	2.804298	-0.450674	-1.644432
C	-2.775399	1.786446	0.046740
C	3.055994	0.934525	0.747339
C	4.041826	0.042673	-1.271766
C	4.152483	0.730646	-0.073808
C	-2.334984	2.476054	-1.084103
C	-3.128040	2.507171	1.190820
C	-2.247658	3.859875	-1.067592
C	-3.051488	3.888191	1.199082
C	-2.607011	4.567137	0.070211
H	2.145747	-2.102721	1.414753
H	1.964497	-3.850498	1.336683
H	2.462513	-2.947928	-0.092532
H	-3.265272	-4.612058	-0.124225
H	-2.655531	-4.687538	1.533904
H	-3.661427	-3.324954	1.031870
H	-2.253398	-0.043650	-1.973551
H	-3.937968	-0.344500	-1.596473
H	2.709621	-0.990488	-2.577640
H	3.147413	1.491312	1.669646
H	4.902680	-0.104842	-1.908504
H	-2.030947	1.952393	-1.979653
H	-3.475921	1.986157	2.072902
H	-1.891417	4.384229	-1.944033
H	-3.336336	4.438223	2.085933
H	-2.538799	5.647000	0.079863

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	1.728829
Cl2	C22	1.726391
O3	C15	1.415562
O3	C9	1.329266
O4	C11	1.222266
O5	C16	1.213181
N6	C9	1.330544
N6	N7	1.347073
N6	C14	1.444062
N7	C10	1.309615
C8	C10	1.426886
C8	C11	1.443975
C8	C9	1.398939
C10	C13	1.487591
C11	C12	1.495551
C12	C18	1.390616
C12	C17	1.389709
C13	H29	1.088878
C13	H28	1.090355
C13	H30	1.089648
C14	H33	1.087978
C14	H32	1.084912
C14	H31	1.088543
C15	C16	1.513937
C15	H34	1.087398
C15	H35	1.092986
C16	C19	1.480471
C17	C20	1.385062
C18	C21	1.383382
C18	H36	1.082238
C19	C23	1.395826
C19	C24	1.397397
C20	H37	1.081212
C20	C22	1.384968
C21	C22	1.385877
C21	H38	1.080863
C23	C25	1.386672
C23	H39	1.081050
C24	C26	1.383165
C24	H40	1.081917
C25	H41	1.081667
C25	C27	1.387065
C26	H42	1.081748
C26	C27	1.390280
C27	H43	1.082058

Solvation input


CPCM Dielectric	-0.03782702Eh
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	-2027.44360633	Eh
Nuclear Repulsion	2806.00998948	Eh
Electronic Energy	-4833.45359581	Eh
One Electron Energy	-8360.42551178	Eh
Two Electron Energy	3526.97191597	Eh
Potential Energy	-4048.94034117	Eh
Kinetic Energy	2021.49673484	Eh
Virial Ratio	2.00294182
Dispersion correction	-0.026622456	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-19.56413	19.08438	-0.47975
y	-5.68086	6.74308	1.06222
z	-3.28517	2.53781	-0.74737
μ [Debye]			3.51929

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2027.44360633	Eh
Final Single Point Energy	-2027.47022879
CPCM Dielectric	-0.03782702	Eh
Nuclear Repulsion	2806.00998948	Eh
Dispersion correction	-0.026622456	Eh

Report data

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