pyrazoxyfen_CONF208_octanol

Title:	pyrazoxyfen_CONF208_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/376729
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_CONF208_octanol
Cl	1.302075	1.189715	-2.504069
Cl	4.291594	2.136253	1.819632
O	-0.644698	-1.164860	1.304213
O	1.347922	-1.926050	-2.581451
O	-3.122807	-0.150126	1.439696
N	-1.539570	-3.186031	0.655460
N	-1.458858	-4.119678	-0.310591
C	-0.053996	-2.423076	-0.775695
C	-0.721932	-2.159535	0.423391
C	-0.597841	-3.672626	-1.189903
C	1.018403	-1.703275	-1.431305
C	1.795015	-0.709131	-0.621473
C	-0.282847	-4.462150	-2.407803
C	-2.334260	-3.434770	1.834989
C	-0.840780	0.161855	0.848910
C	-2.278466	0.610523	1.026049
C	2.030212	0.593392	-1.053604
C	2.356183	-1.109581	0.587310
C	-2.600559	2.008147	0.645445
C	2.788003	1.478208	-0.305109
C	3.135328	-0.252612	1.344494
C	3.339182	1.038969	0.887559
C	-1.640019	2.873673	0.119206
C	-3.909303	2.464875	0.814156
C	-1.983521	4.169576	-0.231709
C	-4.248826	3.759787	0.464816
C	-3.286530	4.614283	-0.059692
H	-0.822769	-5.407752	-2.386353
H	-0.566676	-3.929720	-3.315692
H	0.782691	-4.680991	-2.481703
H	-2.850547	-2.533104	2.147960
H	-3.069308	-4.195414	1.590074
H	-1.710824	-3.794360	2.653358
H	-0.173399	0.803269	1.428234
H	-0.579385	0.278100	-0.204502
H	2.195553	-2.120753	0.939230
H	2.942688	2.492429	-0.646498
H	3.571178	-0.589239	2.274951
H	-0.616577	2.553589	-0.027590
H	-4.663962	1.804524	1.220814
H	-1.232041	4.831694	-0.641014
H	-5.265292	4.105352	0.600108
H	-3.553060	5.626608	-0.335049

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	1.729056
Cl2	C22	1.726233
O3	C15	1.416306
O3	C9	1.330861
O4	C11	1.216983
O5	C16	1.209381
N6	N7	1.345907
N6	C9	1.332697
N6	C14	1.443846
N7	C10	1.309349
C8	C10	1.424328
C8	C11	1.448440
C8	C9	1.397641
C10	C13	1.485210
C11	C12	1.499092
C12	C18	1.391555
C12	C17	1.392344
C13	H30	1.090286
C13	H29	1.090093
C13	H28	1.089100
C14	H33	1.089819
C14	H31	1.085129
C14	H32	1.085752
C15	C16	1.516451
C15	H34	1.091982
C15	H35	1.091566
C16	C19	1.483899
C17	C20	1.384699
C18	H36	1.082644
C18	C21	1.383760
C19	C24	1.396379
C19	C23	1.395958
C20	H37	1.081258
C20	C22	1.385347
C21	H38	1.081218
C21	C22	1.385109
C23	C25	1.385821
C23	H39	1.082329
C24	C26	1.383514
C24	H40	1.082102
C25	H41	1.081967
C25	C27	1.387511
C26	H42	1.082092
C26	C27	1.389707
C27	H43	1.082433

Solvation input


CPCM Dielectric	-0.03484300Eh
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	-2027.45295671	Eh
Nuclear Repulsion	2754.71351563	Eh
Electronic Energy	-4782.16647234	Eh
One Electron Energy	-8255.58947297	Eh
Two Electron Energy	3473.42300063	Eh
Potential Energy	-4048.93736610	Eh
Kinetic Energy	2021.48440939	Eh
Virial Ratio	2.00295256
Dispersion correction	-0.025173568	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-22.26738	22.13656	-0.13081
y	-9.17181	11.11349	1.94168
z	3.65563	-1.93997	1.71567
μ [Debye]			6.59436

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2027.45295671	Eh
Final Single Point Energy	-2027.47813028
CPCM Dielectric	-0.034843	Eh
Nuclear Repulsion	2754.71351563	Eh
Dispersion correction	-0.025173568	Eh

Report data

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