flupoxam_CONF55_octanol

Title:	flupoxam_CONF55_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/371763
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_CONF55_octanol
Cl	1.804853	-3.495861	1.272756
F	5.024770	0.186534	-0.583859
F	3.770298	1.850786	0.053410
F	2.671390	-0.006158	1.987243
F	4.684898	0.725204	2.187882
F	4.341373	-1.274016	1.482161
O	2.751612	-1.392583	-0.910910
O	-6.816410	-0.568088	0.429751
N	-2.801232	-0.087231	-0.105863
N	-4.023383	-0.517714	0.199173
N	-4.133990	1.453145	-0.841269
N	-6.908453	1.412183	-0.669258
C	-1.680365	-0.891350	0.210446
C	0.437034	-1.866652	-0.407628
C	-0.667245	-1.082665	-0.716845
C	1.568966	-2.001101	-1.390254
C	-2.872373	1.114758	-0.726208
C	-1.621460	-1.497164	1.454978
C	0.478407	-2.474722	0.845621
C	2.679449	0.001739	-0.848938
C	-1.743572	1.925512	-1.186917
C	-0.541306	-2.303006	1.767067
C	3.839039	0.499857	-0.013710
C	-4.793125	0.433281	-0.260619
C	-0.629441	2.157612	-0.382289
C	-1.818325	2.510503	-2.449470
C	3.885276	-0.030558	1.437857
C	0.401284	2.960693	-0.845645
C	-0.781126	3.305521	-2.909992
C	0.330633	3.530836	-2.109938
C	-6.272183	0.369891	-0.129792
H	-0.727052	-0.626639	-1.697215
H	1.815437	-3.049541	-1.563348
H	1.271207	-1.573714	-2.354608
H	-2.411309	-1.347364	2.178407
H	2.747179	0.463347	-1.843043
H	1.750599	0.359155	-0.393089
H	-0.493843	-2.787567	2.732504
H	-0.570681	1.732993	0.611906
H	-2.684750	2.334221	-3.073820
H	1.259431	3.145859	-0.213921
H	-0.842609	3.749484	-3.894907
H	1.139049	4.154983	-2.468400
H	-6.405300	2.168792	-1.103151
H	-7.912975	1.471063	-0.619676

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	1.727608
F2	C23	1.352479
F3	C23	1.354341
F4	C27	1.332644
F5	C27	1.331581
F6	C27	1.325208
O7	C20	1.397563
O7	C16	1.413760
O8	C31	1.220277
N9	N10	1.331171
N9	C13	1.415274
N9	C17	1.354499
N10	C24	1.307021
N11	C17	1.311267
N11	C24	1.346007
N12	H44	1.006918
N12	H45	1.007467
N12	C31	1.335004
C13	C18	1.385403
C13	C15	1.386680
C14	C19	1.393590
C14	C16	1.504959
C14	C15	1.389130
C15	H32	1.082895
C16	H33	1.090842
C16	H34	1.096038
C17	C21	1.464161
C18	C22	1.383298
C18	H35	1.081504
C19	C22	1.385050
C20	H37	1.094672
C20	H36	1.098141
C20	C23	1.513399
C21	C26	1.393500
C21	C25	1.393766
C22	H38	1.081259
C23	C27	1.546132
C24	C31	1.486185
C25	H39	1.082672
C25	C28	1.386374
C26	H40	1.082396
C26	C29	1.385610
C28	C30	1.388701
C28	H41	1.081563
C29	H42	1.082100
C29	C30	1.388114
C30	H43	1.082401

Solvation input


CPCM Dielectric	-0.04546377Eh
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	-2061.57473859	Eh
Nuclear Repulsion	3411.41897032	Eh
Electronic Energy	-5472.99370891	Eh
One Electron Energy	-9619.56215334	Eh
Two Electron Energy	4146.56844443	Eh
Potential Energy	-4116.47060064	Eh
Kinetic Energy	2054.89586205	Eh
Virial Ratio	2.00325023
Dispersion correction	-0.026468345	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-33.01521	33.55843	0.54322
y	12.94800	-10.89932	2.04867
z	-19.28356	17.24308	-2.04047
μ [Debye]			7.47811

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2061.57473859	Eh
Final Single Point Energy	-2061.60120693
CPCM Dielectric	-0.04546377	Eh
Nuclear Repulsion	3411.41897032	Eh
Dispersion correction	-0.026468345	Eh

Report data

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