pyrazoxyfen_CONF196_octanol

Title:	pyrazoxyfen_CONF196_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/376733
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_CONF196_octanol
Cl	0.569498	0.976701	-2.734290
Cl	2.941051	3.299970	1.438754
O	-1.011384	-1.363294	1.483160
O	1.216428	-1.928042	-2.261845
O	-2.431766	-0.167651	-0.971844
N	-1.381237	-3.613734	0.999182
N	-1.033996	-4.560323	0.111826
C	-0.024661	-2.618352	-0.415923
C	-0.812379	-2.437517	0.719031
C	-0.225533	-3.987832	-0.747281
C	0.809997	-1.679018	-1.141371
C	1.233340	-0.405825	-0.480717
C	0.357645	-4.772349	-1.865981
C	-2.284475	-3.939778	2.076511
C	-2.258190	-0.670093	1.323246
C	-2.149091	0.264540	0.125627
C	1.243425	0.816373	-1.152975
C	1.765466	-0.443357	0.805265
C	-1.683361	1.654829	0.320402
C	1.759765	1.960414	-0.567311
C	2.297326	0.682352	1.408883
C	2.287145	1.877603	0.709894
C	-1.128905	2.091615	1.524317
C	-1.785385	2.549506	-0.747900
C	-0.686024	3.398699	1.657006
C	-1.350280	3.854638	-0.609876
C	-0.798145	4.281071	0.592828
H	1.446425	-4.718379	-1.871874
H	0.069736	-5.818961	-1.774119
H	0.011627	-4.410124	-2.833803
H	-3.318254	-3.939298	1.733017
H	-2.035586	-4.928666	2.452623
H	-2.174696	-3.223797	2.886468
H	-3.084448	-1.363427	1.150023
H	-2.442659	-0.153184	2.261757
H	1.798311	-1.382949	1.341436
H	1.747261	2.901254	-1.099285
H	2.717657	0.620720	2.403029
H	-1.018979	1.421362	2.366377
H	-2.213890	2.226031	-1.686470
H	-0.250061	3.725933	2.591215
H	-1.439834	4.542895	-1.440147
H	-0.455975	5.302612	0.698561

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	1.726395
Cl2	C22	1.726835
O3	C9	1.333211
O3	C15	1.435488
O4	C11	1.217646
O5	C16	1.212904
N6	C9	1.336252
N6	N7	1.343134
N6	C14	1.443184
N7	C10	1.311268
C8	C11	1.450957
C8	C10	1.423244
C8	C9	1.393313
C10	C13	1.485615
C11	C12	1.495561
C12	C17	1.394920
C12	C18	1.392234
C13	H28	1.090133
C13	H30	1.089777
C13	H29	1.089370
C14	H33	1.086605
C14	H31	1.089352
C14	H32	1.086879
C15	H34	1.092438
C15	H35	1.087210
C15	C16	1.523067
C16	C19	1.479103
C17	C20	1.385077
C18	H36	1.082308
C18	C21	1.383637
C19	C23	1.395570
C19	C24	1.397185
C20	C22	1.384283
C20	H37	1.080894
C21	C22	1.384671
C21	H38	1.081112
C23	C25	1.386441
C23	H39	1.081845
C24	C26	1.382656
C24	H40	1.081280
C25	H41	1.081616
C25	C27	1.386949
C26	H42	1.082159
C26	C27	1.390394
C27	H43	1.082500

Solvation input


CPCM Dielectric	-0.03967221Eh
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	-2027.44704544	Eh
Nuclear Repulsion	2905.13097392	Eh
Electronic Energy	-4932.57801936	Eh
One Electron Energy	-8558.12163842	Eh
Two Electron Energy	3625.54361907	Eh
Potential Energy	-4048.93596928	Eh
Kinetic Energy	2021.48892383	Eh
Virial Ratio	2.00294739
Dispersion correction	-0.030866527	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-14.83711	13.68686	-1.15025
y	-14.53545	15.76633	1.23089
z	10.53556	-6.80270	3.73286
μ [Debye]			10.40971

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2027.44704544	Eh
Final Single Point Energy	-2027.47791197
CPCM Dielectric	-0.03967221	Eh
Nuclear Repulsion	2905.13097392	Eh
Dispersion correction	-0.030866527	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License