pyrazoxyfen_CONF22_octanol

Title:	pyrazoxyfen_CONF22_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/376728
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_CONF22_octanol
Cl	0.522082	0.666057	1.416804
Cl	5.727530	1.346313	0.376855
O	-2.690244	-1.827732	-1.055984
O	-0.069170	-0.427211	-2.317922
O	-2.880612	-0.290165	1.130612
N	-1.689289	-3.301486	0.355521
N	-0.500491	-3.660202	0.876465
C	-0.237769	-1.870118	-0.468200
C	-1.583759	-2.255378	-0.460154
C	0.377803	-2.804469	0.418195
C	0.392827	-0.847827	-1.270032
C	1.713232	-0.308622	-0.815603
C	1.808167	-2.947417	0.803626
C	-2.897711	-4.005089	0.710663
C	-2.902385	-0.440269	-1.230154
C	-2.844278	0.313944	0.082061
C	1.873440	0.392628	0.373324
C	2.818897	-0.457673	-1.646148
C	-2.793523	1.795000	0.036198
C	3.101513	0.913665	0.748036
C	4.060966	0.034864	-1.288019
C	4.187447	0.717192	-0.088428
C	-2.376376	2.496496	-1.095636
C	-3.141628	2.505594	1.187568
C	-2.304571	3.880888	-1.072365
C	-3.081165	3.887153	1.202721
C	-2.657653	4.577671	0.073390
H	2.147552	-2.126077	1.435644
H	1.941187	-3.871673	1.364418
H	2.464131	-2.983423	-0.065836
H	-3.275165	-4.590928	-0.126432
H	-2.662977	-4.674288	1.532649
H	-3.665556	-3.304723	1.033876
H	-2.227281	-0.037739	-1.981438
H	-3.916789	-0.340908	-1.626086
H	2.712111	-0.988296	-2.583389
H	3.204323	1.465634	1.672085
H	4.912106	-0.107627	-1.938872
H	-2.076603	1.982444	-1.998276
H	-3.468971	1.975691	2.071996
H	-1.965995	4.413933	-1.950660
H	-3.360594	4.428857	2.096688
H	-2.602253	5.658325	0.088342

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	1.729099
Cl2	C22	1.727466
O3	C15	1.414352
O3	C9	1.327480
O4	C11	1.220013
O5	C16	1.210672
N6	C9	1.330716
N6	N7	1.346588
N6	C14	1.442729
N7	C10	1.309080
C8	C10	1.427458
C8	C11	1.444183
C8	C9	1.400064
C10	C13	1.488265
C11	C12	1.496903
C12	C18	1.390869
C12	C17	1.389592
C13	H29	1.089234
C13	H28	1.090517
C13	H30	1.089747
C14	H33	1.088377
C14	H32	1.085628
C14	H31	1.089223
C15	C16	1.514636
C15	H34	1.087301
C15	H35	1.093458
C16	C19	1.482635
C17	C20	1.385659
C18	C21	1.383324
C18	H36	1.082305
C19	C23	1.395405
C19	C24	1.397059
C20	H37	1.081252
C20	C22	1.384748
C21	C22	1.385853
C21	H38	1.080904
C23	C25	1.386448
C23	H39	1.081144
C24	C26	1.382964
C24	H40	1.081741
C25	H41	1.081745
C25	C27	1.386697
C26	H42	1.081989
C26	C27	1.389808
C27	H43	1.082176

Solvation input


CPCM Dielectric	-0.03138891Eh
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	-2027.45218375	Eh
Nuclear Repulsion	2800.29986682	Eh
Electronic Energy	-4827.75205057	Eh
One Electron Energy	-8348.85629392	Eh
Two Electron Energy	3521.10424335	Eh
Potential Energy	-4048.95447789	Eh
Kinetic Energy	2021.50229414	Eh
Virial Ratio	2.00294330
Dispersion correction	-0.026413733	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-19.92455	19.37269	-0.55187
y	-5.59360	6.58697	0.99337
z	-3.29801	2.58247	-0.71554
μ [Debye]			3.41333

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2027.45218375	Eh
Final Single Point Energy	-2027.47859749
CPCM Dielectric	-0.03138891	Eh
Nuclear Repulsion	2800.29986682	Eh
Dispersion correction	-0.026413733	Eh

Report data

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