flupoxam_CONF492_octanol

Title:	flupoxam_CONF492_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/371773
Program:	Orca 5.0.2 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C19H14ClF5N4O2
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

45
flupoxam_CONF492_octanol
Cl	0.846863	-4.744630	1.288477
F	2.749365	1.678524	-1.103046
F	3.384164	1.272931	0.939974
F	5.907126	0.675464	0.006607
F	5.199486	2.651511	-0.473069
F	5.266470	1.133601	-2.000677
O	1.988671	-0.773224	-0.214422
O	-6.545962	1.633312	-1.501862
N	-2.932962	-0.415282	-0.015697
N	-4.144185	-0.752012	-0.453983
N	-3.925937	1.467002	-0.449531
N	-6.749447	-0.619151	-1.373705
C	-2.006250	-1.435236	0.307954
C	0.244949	-2.293390	0.299965
C	-0.668575	-1.299721	-0.028978
C	1.702875	-2.136096	-0.024156
C	-2.812314	0.936191	-0.004564
C	-2.468383	-2.578269	0.941966
C	-0.237407	-3.446144	0.914295
C	3.325213	-0.548821	-0.554247
C	-1.644918	1.706374	0.429427
C	-1.577455	-3.594617	1.231997
C	3.589038	0.929265	-0.352602
C	-4.704919	0.402579	-0.705284
C	-0.945165	1.397959	1.594908
C	-1.253417	2.798481	-0.342333
C	5.020362	1.358799	-0.712120
C	0.149548	2.162194	1.966071
C	-0.158262	3.559488	0.034658
C	0.548480	3.239265	1.185302
C	-6.089607	0.534135	-1.234405
H	-0.327307	-0.420798	-0.556723
H	2.314971	-2.538368	0.792142
H	1.948514	-2.719572	-0.922508
H	-3.511638	-2.683207	1.205745
H	4.008669	-1.121620	0.084279
H	3.534047	-0.829397	-1.593985
H	-1.928855	-4.495733	1.715682
H	-1.256915	0.571532	2.220814
H	-1.799855	3.044486	-1.243619
H	0.688441	1.919291	2.872260
H	0.144563	4.401120	-0.574331
H	1.404596	3.832796	1.478121
H	-6.326812	-1.503737	-1.144330
H	-7.688550	-0.621970	-1.739001

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	C19	1.732547
F2	C23	1.352629
F3	C23	1.353083
F4	C27	1.330363
F5	C27	1.326776
F6	C27	1.331038
O7	C16	1.405454
O7	C20	1.397205
O8	C31	1.219829
N9	C17	1.356893
N9	C13	1.415575
N9	N10	1.331369
N10	C24	1.307920
N11	C24	1.343584
N11	C17	1.311454
N12	H44	1.006839
N12	H45	1.007652
N12	C31	1.335987
C13	C15	1.386096
C13	C18	1.386385
C14	C19	1.392448
C14	C16	1.501780
C14	C15	1.389283
C15	H32	1.080502
C16	H33	1.096735
C16	H34	1.099008
C17	C21	1.464358
C18	H35	1.081190
C18	C22	1.382329
C19	C22	1.385174
C20	C23	1.514927
C20	H37	1.096991
C20	H36	1.096780
C21	C26	1.393407
C21	C25	1.393958
C22	H38	1.081408
C23	C27	1.537023
C24	C31	1.488166
C25	H39	1.082556
C25	C28	1.385718
C26	H40	1.082326
C26	C29	1.385864
C28	H41	1.081936
C28	C30	1.388823
C29	H42	1.082088
C29	C30	1.387807
C30	H43	1.082107

Solvation input


CPCM Dielectric	-0.04672629Eh
Parameters:
Epsilon	9.8629
Refrac	1.4295
Epsilon function type	CPCM
Radii (Å):
Cl	2.3800
F	1.7300
O	1.6280
N	1.8900
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-2061.57559050	Eh
Nuclear Repulsion	3315.33815648	Eh
Electronic Energy	-5376.91374697	Eh
One Electron Energy	-9428.40817903	Eh
Two Electron Energy	4051.49443206	Eh
Potential Energy	-4116.45525369	Eh
Kinetic Energy	2054.87966319	Eh
Virial Ratio	2.00325855
Dispersion correction	-0.023938287	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-30.52030	32.63895	2.11865
y	-3.44251	0.03145	-3.41106
z	3.13219	-2.56539	0.56680
μ [Debye]			10.30769

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2061.5755905	Eh
Final Single Point Energy	-2061.59952879
CPCM Dielectric	-0.04672629	Eh
Nuclear Repulsion	3315.33815648	Eh
Dispersion correction	-0.023938287	Eh

Report data

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