pyrazoxyfen_CONF233_octanol

Title:	pyrazoxyfen_CONF233_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/376725
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_CONF233_octanol
Cl	1.825262	-0.555812	-2.914893
Cl	2.364086	3.747304	0.210637
O	-1.476416	-0.888572	0.467925
O	2.230881	-2.798011	-0.799976
O	-1.291611	1.328795	-2.184932
N	-1.839563	-3.089546	1.119631
N	-1.209159	-4.274805	1.192830
C	0.161364	-2.739744	0.284948
C	-1.056431	-2.144451	0.599182
C	-0.015533	-4.093993	0.678524
C	1.339558	-2.136888	-0.300810
C	1.484957	-0.648604	-0.222767
C	0.955508	-5.214258	0.592063
C	-3.172656	-2.940213	1.651964
C	-1.895171	-0.494367	-0.840916
C	-1.624480	0.978312	-1.074021
C	1.797249	0.132321	-1.330825
C	1.419838	-0.026321	1.020885
C	-1.805584	1.961407	0.019535
C	2.050257	1.489608	-1.211377
C	1.690239	1.321616	1.172094
C	2.011186	2.064447	0.048005
C	-2.611968	1.712448	1.130743
C	-1.177759	3.202274	-0.104901
C	-2.777888	2.688031	2.101845
C	-1.328627	4.165650	0.876451
C	-2.129546	3.909346	1.982289
H	0.551654	-6.099378	1.081510
H	1.177879	-5.471342	-0.443899
H	1.901752	-4.961753	1.071294
H	-3.693362	-3.887655	1.546767
H	-3.142366	-2.663782	2.705474
H	-3.718544	-2.180213	1.099337
H	-1.368633	-1.064545	-1.609290
H	-2.968754	-0.682900	-0.959930
H	1.178044	-0.613770	1.897594
H	2.278908	2.084488	-2.084966
H	1.650267	1.780426	2.150104
H	-3.136983	0.773984	1.242954
H	-0.561681	3.411475	-0.969151
H	-3.414116	2.492276	2.954892
H	-0.825205	5.118219	0.777982
H	-2.252178	4.664086	2.748524

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	1.727305
Cl2	C22	1.727135
O3	C9	1.330732
O3	C15	1.429622
O4	C11	1.216843
O5	C16	1.211513
N6	C9	1.333179
N6	N7	1.344472
N6	C14	1.443196
N7	C10	1.312230
C8	C9	1.391453
C8	C11	1.447304
C8	C10	1.421332
C10	C13	1.485055
C11	C12	1.497405
C12	C17	1.391101
C12	C18	1.392173
C13	H28	1.089079
C13	H30	1.090321
C13	H29	1.090302
C14	H32	1.089594
C14	H31	1.086208
C14	H33	1.086734
C15	H34	1.092128
C15	H35	1.096490
C15	C16	1.515386
C16	C19	1.481600
C17	C20	1.385824
C18	C21	1.383082
C18	H36	1.082672
C19	C23	1.395356
C19	C24	1.396209
C20	C22	1.384922
C20	H37	1.081352
C21	H38	1.081022
C21	C22	1.385056
C23	H39	1.081178
C23	C25	1.386481
C24	C26	1.383440
C24	H40	1.081779
C25	H41	1.082033
C25	C27	1.387895
C26	C27	1.389259
C26	H42	1.081905
C27	H43	1.082491

Solvation input


CPCM Dielectric	-0.03923614Eh
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	-2027.44922973	Eh
Nuclear Repulsion	2859.21749145	Eh
Electronic Energy	-4886.66672118	Eh
One Electron Energy	-8465.32059454	Eh
Two Electron Energy	3578.65387336	Eh
Potential Energy	-4048.94968124	Eh
Kinetic Energy	2021.50045150	Eh
Virial Ratio	2.00294275
Dispersion correction	-0.029273381	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-20.99457	18.21920	-2.77537
y	-11.30603	12.29801	0.99198
z	16.16615	-13.75537	2.41077
μ [Debye]			9.67838

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2027.44922973	Eh
Final Single Point Energy	-2027.47850311
CPCM Dielectric	-0.03923614	Eh
Nuclear Repulsion	2859.21749145	Eh
Dispersion correction	-0.029273381	Eh

Report data

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