pyrazoxyfen_CONF186_octanol

Title:	pyrazoxyfen_CONF186_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/376735
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_CONF186_octanol
Cl	2.233203	-2.442711	-0.819409
Cl	3.758469	2.356645	-2.594928
O	-0.957868	-1.217712	-1.146443
O	1.217674	-0.719504	2.719413
O	-3.102076	-0.201197	0.162724
N	-1.668796	-2.990352	0.104732
N	-1.511127	-3.602506	1.292343
C	-0.179384	-1.788059	1.181586
C	-0.905597	-1.905903	-0.006021
C	-0.641656	-2.887895	1.961341
C	0.888626	-0.889124	1.557653
C	1.627870	-0.135138	0.495597
C	-0.236662	-3.287554	3.333351
C	-2.609400	-3.493540	-0.866741
C	-1.146020	0.185774	-1.120236
C	-2.311356	0.615807	-0.252294
C	2.228470	-0.726134	-0.612280
C	1.750623	1.244991	0.649592
C	-2.427721	2.056922	0.075494
C	2.892101	0.032564	-1.564207
C	2.393262	2.025648	-0.293444
C	2.953296	1.405948	-1.399618
C	-3.391399	2.455734	1.003996
C	-1.598319	3.019505	-0.502303
C	-3.513387	3.788284	1.356016
C	-1.729662	4.354774	-0.154926
C	-2.682029	4.740037	0.778069
H	-0.711075	-4.231483	3.598151
H	0.843003	-3.413997	3.417936
H	-0.533219	-2.541860	4.071519
H	-2.107836	-3.773582	-1.791534
H	-3.080156	-4.375598	-0.443946
H	-3.377258	-2.753403	-1.084987
H	-0.233983	0.698690	-0.818998
H	-1.349426	0.478689	-2.153448
H	1.300660	1.723201	1.510088
H	3.359859	-0.444436	-2.414574
H	2.455153	3.097559	-0.165632
H	-4.040730	1.720046	1.460248
H	-0.847157	2.746949	-1.232015
H	-4.255932	4.086637	2.084401
H	-1.084148	5.093836	-0.610709
H	-2.776801	5.781795	1.056337

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	1.729035
Cl2	C22	1.726527
O3	C9	1.333005
O3	C15	1.416284
O4	C11	1.219315
O5	C16	1.210361
N6	C9	1.330702
N6	C14	1.442808
N6	N7	1.345367
N7	C10	1.309277
C8	C9	1.397026
C8	C11	1.445737
C8	C10	1.425255
C10	C13	1.485314
C11	C12	1.497645
C12	C18	1.394109
C12	C17	1.391901
C13	H29	1.090330
C13	H30	1.090366
C13	H28	1.089123
C14	H32	1.085538
C14	H33	1.088595
C14	H31	1.088684
C15	C16	1.515341
C15	H35	1.093023
C15	H34	1.088870
C16	C19	1.482497
C17	C20	1.386432
C18	C21	1.382652
C18	H36	1.082407
C19	C23	1.396368
C19	C24	1.395823
C20	H37	1.081411
C20	C22	1.384564
C21	H38	1.081277
C21	C22	1.386105
C23	C25	1.383650
C23	H39	1.082143
C24	C26	1.385953
C24	H40	1.082132
C25	H41	1.082096
C25	C27	1.389609
C26	H42	1.081961
C26	C27	1.387772
C27	H43	1.082439

Solvation input


CPCM Dielectric	-0.03621260Eh
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	-2027.45042612	Eh
Nuclear Repulsion	2811.42362732	Eh
Electronic Energy	-4838.87405344	Eh
One Electron Energy	-8369.65229844	Eh
Two Electron Energy	3530.77824500	Eh
Potential Energy	-4048.94018719	Eh
Kinetic Energy	2021.48976107	Eh
Virial Ratio	2.00294865
Dispersion correction	-0.026513060	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-23.58828	23.09300	-0.49528
y	3.57146	-0.98091	2.59055
z	10.68791	-12.75413	-2.06622
μ [Debye]			8.51616

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2027.45042612	Eh
Final Single Point Energy	-2027.47693918
CPCM Dielectric	-0.0362126	Eh
Nuclear Repulsion	2811.42362732	Eh
Dispersion correction	-0.026513060	Eh

Report data

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