pyrazoxyfen_CONF152_water

Title:	pyrazoxyfen_CONF152_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/376686
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_CONF152_water
Cl	2.448652	-2.170305	-0.965980
Cl	3.088484	3.035607	-2.030720
O	-0.932403	-1.450830	-1.250935
O	1.259491	-1.247487	2.691346
O	-2.655587	-0.215341	0.489560
N	-1.638702	-3.267191	-0.100349
N	-1.467491	-3.975033	1.032997
C	-0.140291	-2.151287	1.055059
C	-0.879759	-2.173738	-0.134668
C	-0.589316	-3.316252	1.745025
C	0.863421	-1.236227	1.534550
C	1.439547	-0.209565	0.613488
C	-0.174711	-3.825722	3.076795
C	-2.599288	-3.679126	-1.097635
C	-1.099625	-0.045070	-1.292901
C	-1.984314	0.517497	-0.204793
C	2.159048	-0.521837	-0.534391
C	1.293165	1.131217	0.958553
C	-1.977628	1.987011	-0.022826
C	2.683558	0.468545	-1.349443
C	1.791719	2.139780	0.154102
C	2.475474	1.793620	-1.000414
C	-1.424511	2.845902	-0.973525
C	-2.521786	2.518695	1.147042
C	-1.417827	4.214114	-0.756381
C	-2.498664	3.884817	1.368032
C	-1.949033	4.734361	0.415717
H	0.904964	-3.957599	3.142595
H	-0.467594	-3.144346	3.875606
H	-0.645755	-4.788543	3.266978
H	-3.131072	-4.541688	-0.710106
H	-3.315991	-2.883869	-1.292698
H	-2.110041	-3.958153	-2.028669
H	-0.134494	0.457437	-1.309754
H	-1.572764	0.164681	-2.256526
H	0.749297	1.393912	1.856618
H	3.241805	0.209660	-2.238506
H	1.642174	3.176143	0.422191
H	-0.998128	2.463955	-1.891786
H	-2.947624	1.863286	1.895229
H	-0.992707	4.873582	-1.500798
H	-2.908782	4.288813	2.283712
H	-1.932893	5.802241	0.588754

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	1.728464
Cl2	C22	1.726222
O3	C9	1.330947
O3	C15	1.416293
O4	C11	1.222774
O5	C16	1.212347
N6	N7	1.347155
N6	C14	1.444644
N6	C9	1.331470
N7	C10	1.308498
C8	C11	1.440376
C8	C9	1.400988
C8	C10	1.426471
C10	C13	1.484947
C11	C12	1.494761
C12	C17	1.390260
C12	C18	1.392190
C13	H28	1.089688
C13	H29	1.090024
C13	H30	1.088612
C14	H31	1.084890
C14	H33	1.088137
C14	H32	1.088185
C15	H35	1.093814
C15	C16	1.511005
C15	H34	1.088244
C16	C19	1.480753
C17	C20	1.385741
C18	C21	1.383075
C18	H36	1.082276
C19	C23	1.395515
C19	C24	1.395488
C20	H37	1.081247
C20	C22	1.385981
C21	H38	1.080872
C21	C22	1.385733
C23	C25	1.385352
C23	H39	1.082076
C24	H40	1.081981
C24	C26	1.384074
C25	C27	1.388038
C25	H41	1.081564
C26	C27	1.389505
C26	H42	1.081610
C27	H43	1.081929

Solvation input


CPCM Dielectric	-0.04517427Eh
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	-2027.44077914	Eh
Nuclear Repulsion	2857.48491563	Eh
Electronic Energy	-4884.92569478	Eh
One Electron Energy	-8461.80731010	Eh
Two Electron Energy	3576.88161532	Eh
Potential Energy	-4048.93292945	Eh
Kinetic Energy	2021.49215030	Eh
Virial Ratio	2.00294269
Dispersion correction	-0.028726133	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-21.87869	21.04857	-0.83013
y	0.30009	2.54273	2.84283
z	7.95716	-10.57874	-2.62158
μ [Debye]			10.05328

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2027.44077914	Eh
Final Single Point Energy	-2027.46950527
CPCM Dielectric	-0.04517427	Eh
Nuclear Repulsion	2857.48491563	Eh
Dispersion correction	-0.028726133	Eh

Report data

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