pyrazoxyfen_CONF35_octanol

Title:	pyrazoxyfen_CONF35_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/376709
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_CONF35_octanol
Cl	0.992773	0.254143	1.906164
Cl	5.949719	1.039672	0.039986
O	-2.804769	-1.756233	-0.687322
O	-0.374557	0.199244	-1.704051
O	-2.361140	0.025325	1.244635
N	-1.592374	-3.429369	0.178943
N	-0.344307	-3.852965	0.458727
C	-0.269121	-1.780999	-0.433952
C	-1.606621	-2.213107	-0.362122
C	0.460131	-2.882328	0.116171
C	0.253161	-0.552600	-0.974817
C	1.675470	-0.182954	-0.675405
C	1.926196	-3.069164	0.294546
C	-2.736451	-4.260817	0.467000
C	-3.085207	-0.399966	-0.962312
C	-2.668864	0.506833	0.177566
C	2.104332	0.216268	0.582955
C	2.591655	-0.160167	-1.721459
C	-2.673471	1.970995	-0.050950
C	3.414572	0.602711	0.814842
C	3.910945	0.202774	-1.515553
C	4.308154	0.579900	-0.242508
C	-2.243468	2.809805	0.978948
C	-3.083568	2.532229	-1.260313
C	-2.215109	4.181238	0.798227
C	-3.061552	3.906950	-1.435996
C	-2.623265	4.732321	-0.410353
H	2.332491	-2.430791	1.079147
H	2.122025	-4.102068	0.580557
H	2.483312	-2.862776	-0.618801
H	-3.432261	-3.750277	1.130870
H	-3.257013	-4.547423	-0.445754
H	-2.375648	-5.157773	0.960698
H	-2.650894	-0.100475	-1.912623
H	-4.172519	-0.348868	-1.063788
H	2.273598	-0.453170	-2.713954
H	3.728840	0.916603	1.800685
H	4.613173	0.195049	-2.337807
H	-1.923750	2.388014	1.922514
H	-3.425214	1.912214	-2.078611
H	-1.872500	4.822684	1.599558
H	-3.382110	4.332879	-2.377496
H	-2.599013	5.805171	-0.551895

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	1.728549
Cl2	C22	1.727984
O3	C9	1.322894
O3	C15	1.411993
O4	C11	1.221098
O5	C16	1.210446
N6	C9	1.331258
N6	N7	1.347362
N6	C14	1.443328
N7	C10	1.306370
C8	C9	1.407403
C8	C10	1.430863
C8	C11	1.440235
C10	C13	1.488648
C11	C12	1.499750
C12	C18	1.390735
C12	C17	1.388082
C13	H29	1.089515
C13	H28	1.090043
C13	H30	1.089577
C14	H33	1.085563
C14	H31	1.088819
C14	H32	1.089150
C15	C16	1.514909
C15	H34	1.086929
C15	H35	1.093232
C16	C19	1.481894
C17	C20	1.385582
C18	C21	1.383709
C18	H36	1.082616
C19	C23	1.396136
C19	C24	1.394891
C20	H37	1.081286
C20	C22	1.384557
C21	C22	1.385872
C21	H38	1.081335
C23	H39	1.081871
C23	C25	1.383580
C24	H40	1.082013
C24	C26	1.386076
C25	H41	1.082111
C25	C27	1.389586
C26	C27	1.387543
C26	H42	1.081940
C27	H43	1.082418

Solvation input


CPCM Dielectric	-0.03242588Eh
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	-2027.45100255	Eh
Nuclear Repulsion	2786.85623398	Eh
Electronic Energy	-4814.30723654	Eh
One Electron Energy	-8322.64811072	Eh
Two Electron Energy	3508.34087419	Eh
Potential Energy	-4048.95153460	Eh
Kinetic Energy	2021.50053205	Eh
Virial Ratio	2.00294359
Dispersion correction	-0.025774986	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-21.80730	20.72001	-1.08729
y	-4.87631	5.38175	0.50545
z	-6.87068	5.58133	-1.28935
μ [Debye]			4.47537

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2027.45100255	Eh
Final Single Point Energy	-2027.47677754
CPCM Dielectric	-0.03242588	Eh
Nuclear Repulsion	2786.85623398	Eh
Dispersion correction	-0.025774986	Eh

Report data

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