pyrazoxyfen_CONF246_octanol

Title:	pyrazoxyfen_CONF246_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/376716
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_CONF246_octanol
Cl	1.558864	-1.208535	-2.418730
Cl	4.883961	2.526694	-0.533731
O	-0.592408	0.235559	-0.310063
O	1.847744	-3.151802	1.074352
O	-1.572766	1.218726	2.851280
N	-2.074268	-1.541344	-0.484364
N	-2.143399	-2.872701	-0.302558
C	-0.083557	-2.141817	0.227444
C	-0.869988	-1.061209	-0.174300
C	-0.968625	-3.251112	0.138303
C	1.326637	-2.187106	0.542349
C	2.187255	-1.003549	0.217079
C	-0.699517	-4.680645	0.436083
C	-3.231215	-0.836410	-0.983998
C	-0.303994	0.971950	0.878592
C	-1.552171	1.371238	1.649639
C	2.345954	-0.481628	-1.062079
C	2.913322	-0.425013	1.254977
C	-2.701610	1.955707	0.923473
C	3.176580	0.600827	-1.305312
C	3.735230	0.666855	1.043817
C	3.855937	1.170190	-0.241409
C	-2.546002	2.608429	-0.298883
C	-3.969572	1.867729	1.499604
C	-3.644892	3.167011	-0.933147
C	-5.067830	2.406080	0.852371
C	-4.906296	3.058713	-0.363885
H	-0.474860	-4.834094	1.491571
H	-1.571090	-5.283152	0.182640
H	0.151300	-5.057107	-0.133108
H	-3.735029	-1.477249	-1.702874
H	-3.921591	-0.594639	-0.177514
H	-2.928283	0.077271	-1.485202
H	0.341637	0.411217	1.554911
H	0.238667	1.864690	0.560222
H	2.813969	-0.822386	2.257069
H	3.297227	0.983645	-2.309528
H	4.275534	1.110635	1.868338
H	-1.571702	2.704658	-0.759925
H	-4.100851	1.358894	2.445919
H	-3.516882	3.682759	-1.875772
H	-6.050996	2.318864	1.295987
H	-5.765126	3.483393	-0.867609

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	1.728701
Cl2	C22	1.726959
O3	C9	1.333075
O3	C15	1.427710
O4	C11	1.218695
O5	C16	1.211456
N6	C9	1.333026
N6	N7	1.345490
N6	C14	1.443985
N7	C10	1.310590
C8	C9	1.395559
C8	C11	1.445636
C8	C10	1.421910
C10	C13	1.484809
C11	C12	1.499090
C12	C18	1.392519
C12	C17	1.390623
C13	H28	1.089987
C13	H30	1.090684
C13	H29	1.089444
C14	H32	1.088801
C14	H33	1.085259
C14	H31	1.086870
C15	H35	1.092165
C15	H34	1.090261
C15	C16	1.520490
C16	C19	1.479909
C17	C20	1.385933
C18	C21	1.382858
C18	H36	1.082573
C19	C23	1.394422
C19	C24	1.395491
C20	H37	1.081460
C20	C22	1.384771
C21	H38	1.081066
C21	C22	1.385540
C23	C25	1.386313
C23	H39	1.082165
C24	C26	1.383800
C24	H40	1.082432
C25	H41	1.082093
C25	C27	1.388138
C26	H42	1.082135
C26	C27	1.389713
C27	H43	1.082442

Solvation input


CPCM Dielectric	-0.03570676Eh
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	-2027.44872935	Eh
Nuclear Repulsion	2784.86018217	Eh
Electronic Energy	-4812.30891152	Eh
One Electron Energy	-8315.78236644	Eh
Two Electron Energy	3503.47345492	Eh
Potential Energy	-4048.94423559	Eh
Kinetic Energy	2021.49550624	Eh
Virial Ratio	2.00294496
Dispersion correction	-0.026868717	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-30.08978	28.60301	-1.48677
y	-1.97980	4.52910	2.54930
z	6.32971	-7.50938	-1.17967
μ [Debye]			8.07837

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2027.44872935	Eh
Final Single Point Energy	-2027.47559807
CPCM Dielectric	-0.03570676	Eh
Nuclear Repulsion	2784.86018217	Eh
Dispersion correction	-0.026868717	Eh

Report data

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