pyrazoxyfen_CONF24_water

Title:	pyrazoxyfen_CONF24_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/376661
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_CONF24_water
Cl	0.659963	0.429858	-1.562522
Cl	5.852683	1.179479	-0.494264
O	-2.646846	-1.683321	1.231215
O	-0.012466	-0.133113	2.290627
O	-2.704448	-0.274138	-1.046293
N	-1.656218	-3.306402	-0.004292
N	-0.472149	-3.728484	-0.491549
C	-0.192599	-1.794552	0.634967
C	-1.541347	-2.170125	0.678353
C	0.412402	-2.829485	-0.140224
C	0.451338	-0.694138	1.308320
C	1.786526	-0.238878	0.812155
C	1.838631	-3.019567	-0.518703
C	-2.874491	-4.038479	-0.260240
C	-2.860478	-0.288256	1.318285
C	-2.791799	0.388313	-0.034730
C	1.984009	0.288815	-0.458432
C	2.868927	-0.282023	1.685079
C	-2.818729	1.868226	-0.060960
C	3.228611	0.735921	-0.871915
C	4.125796	0.141843	1.293838
C	4.290940	0.644560	0.012637
C	-2.570497	2.526197	-1.267469
C	-3.076734	2.619729	1.086606
C	-2.569423	3.909235	-1.320928
C	-3.082484	4.004660	1.027855
C	-2.824767	4.650529	-0.173341
H	1.974959	-4.015403	-0.937958
H	2.160909	-2.299717	-1.271640
H	2.506473	-2.918834	0.336394
H	-3.282088	-4.463028	0.655225
H	-3.620182	-3.392562	-0.719753
H	-2.641091	-4.846163	-0.946155
H	-3.870306	-0.170750	1.719084
H	-2.172999	0.172294	2.027145
H	2.731883	-0.675840	2.683930
H	3.362533	1.149892	-1.862049
H	4.959484	0.082951	1.979642
H	-2.370228	1.957072	-2.165328
H	-3.278497	2.140940	2.036102
H	-2.368208	4.412046	-2.257543
H	-3.285294	4.578560	1.921942
H	-2.821640	5.732013	-0.216028

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	1.729742
Cl2	C22	1.726884
O3	C15	1.414011
O3	C9	1.328444
O4	C11	1.222616
O5	C16	1.212325
N6	N7	1.348181
N6	C9	1.330536
N6	C14	1.444173
N7	C10	1.309221
C8	C11	1.441863
C8	C9	1.400735
C8	C10	1.427597
C10	C13	1.487786
C11	C12	1.495382
C12	C18	1.391204
C12	C17	1.389910
C13	H30	1.089656
C13	H29	1.090395
C13	H28	1.089059
C14	H31	1.088326
C14	H32	1.088309
C14	H33	1.085038
C15	H34	1.092795
C15	H35	1.089595
C15	C16	1.514302
C16	C19	1.480390
C17	C20	1.385607
C18	C21	1.382914
C18	H36	1.082394
C19	C24	1.395790
C19	C23	1.396499
C20	C22	1.385396
C20	H37	1.081514
C21	C22	1.386172
C21	H38	1.081125
C23	C25	1.384071
C23	H39	1.081740
C24	C26	1.386189
C24	H40	1.082354
C25	C27	1.389846
C25	H41	1.081921
C26	C27	1.387961
C26	H42	1.081612
C27	H43	1.082331

Solvation input


CPCM Dielectric	-0.03870235Eh
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	-2027.44462940	Eh
Nuclear Repulsion	2787.59330017	Eh
Electronic Energy	-4815.03792957	Eh
One Electron Energy	-8323.76686567	Eh
Two Electron Energy	3508.72893611	Eh
Potential Energy	-4048.92971135	Eh
Kinetic Energy	2021.48508195	Eh
Virial Ratio	2.00294810
Dispersion correction	-0.025842060	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-20.97874	20.23463	-0.74411
y	-4.61699	5.68107	1.06408
z	4.98471	-4.15487	0.82984
μ [Debye]			3.91685

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2027.4446294	Eh
Final Single Point Energy	-2027.47047146
CPCM Dielectric	-0.03870235	Eh
Nuclear Repulsion	2787.59330017	Eh
Dispersion correction	-0.025842060	Eh

Report data

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