pyrazoxyfen_CONF27_octanol

Title:	pyrazoxyfen_CONF27_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/376713
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_CONF27_octanol
Cl	0.727757	0.326274	1.712346
Cl	5.733620	1.385986	0.165110
O	-2.792640	-1.805149	-0.851358
O	-0.277304	-0.146868	-2.118596
O	-2.609224	-0.147889	1.233368
N	-1.648505	-3.384126	0.283033
N	-0.417431	-3.778605	0.659608
C	-0.284749	-1.838419	-0.483164
C	-1.624124	-2.248085	-0.410537
C	0.410726	-2.861615	0.230875
C	0.274804	-0.708047	-1.185404
C	1.631705	-0.212502	-0.789099
C	1.869351	-3.025377	0.478691
C	-2.815342	-4.153996	0.639778
C	-3.032517	-0.431516	-1.075001
C	-2.764271	0.398914	0.164994
C	1.932310	0.283154	0.474340
C	2.624724	-0.170039	-1.763375
C	-2.699188	1.871283	0.014071
C	3.188151	0.785076	0.776758
C	3.892663	0.306118	-1.483669
C	4.160205	0.779373	-0.208769
C	-2.342187	2.644586	1.120671
C	-2.973002	2.503646	-1.199301
C	-2.252115	4.020883	1.011310
C	-2.891553	3.883265	-1.303262
C	-2.526502	4.642693	-0.200870
H	2.244768	-2.314667	1.215438
H	2.059751	-4.026324	0.864356
H	2.457519	-2.896665	-0.429528
H	-2.496873	-4.945170	1.311485
H	-3.546099	-3.530124	1.151761
H	-3.278817	-4.602666	-0.237885
H	-2.472369	-0.076363	-1.937274
H	-4.096086	-0.356988	-1.316602
H	2.407915	-0.537012	-2.758372
H	3.399726	1.176417	1.762382
H	4.654501	0.313715	-2.250917
H	-2.129848	2.168232	2.068417
H	-3.259385	1.936366	-2.075061
H	-1.965299	4.611762	1.871266
H	-3.108777	4.364030	-2.247930
H	-2.452034	5.719141	-0.286632

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	1.727850
Cl2	C22	1.727252
O3	C15	1.412241
O3	C9	1.325121
O4	C11	1.220898
O5	C16	1.210147
N6	N7	1.346464
N6	C9	1.331249
N6	C14	1.442732
N7	C10	1.307871
C8	C10	1.428449
C8	C11	1.443600
C8	C9	1.402507
C10	C13	1.488562
C11	C12	1.497933
C12	C18	1.391799
C12	C17	1.390078
C13	H29	1.089442
C13	H28	1.090341
C13	H30	1.089665
C14	H32	1.088737
C14	H31	1.085619
C14	H33	1.089223
C15	C16	1.516297
C15	H34	1.087848
C15	H35	1.093208
C16	C19	1.481514
C17	C20	1.385828
C18	C21	1.382979
C18	H36	1.082448
C19	C23	1.396428
C19	C24	1.395396
C20	H37	1.081372
C20	C22	1.384263
C21	C22	1.385972
C21	H38	1.081261
C23	H39	1.081769
C23	C25	1.383570
C24	C26	1.385926
C24	H40	1.082025
C25	C27	1.389718
C25	H41	1.082093
C26	C27	1.387538
C26	H42	1.081998
C27	H43	1.082424

Solvation input


CPCM Dielectric	-0.03163633Eh
Parameters:
Epsilon	9.8629
Refrac	1.4295
Epsilon function type	CPCM
Radii (Å):
Cl	2.3800
O	1.6280
N	1.8900
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-2027.45157202	Eh
Nuclear Repulsion	2799.02546348	Eh
Electronic Energy	-4826.47703550	Eh
One Electron Energy	-8346.60995816	Eh
Two Electron Energy	3520.13292265	Eh
Potential Energy	-4048.95432144	Eh
Kinetic Energy	2021.50274942	Eh
Virial Ratio	2.00294277
Dispersion correction	-0.026060816	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-20.33588	19.53934	-0.79654
y	-5.22472	6.09615	0.87143
z	-5.21151	4.24063	-0.97089
μ [Debye]			3.88528

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2027.45157202	Eh
Final Single Point Energy	-2027.47763284
CPCM Dielectric	-0.03163633	Eh
Nuclear Repulsion	2799.02546348	Eh
Dispersion correction	-0.026060816	Eh

Report data

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