flupoxam_CONF150_octanol

Title:	flupoxam_CONF150_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/371890
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_CONF150_octanol
Cl	2.158733	-3.212914	-0.814246
F	3.787628	1.562622	2.047447
F	4.467076	-0.217424	3.104678
F	4.841916	-1.519093	0.778612
F	5.754884	0.422059	0.739755
F	3.913839	0.082274	-0.329305
O	2.348555	-1.659862	1.956528
O	-5.946027	-0.281796	2.185086
N	-2.709849	0.058783	-0.260269
N	-3.613731	-0.298152	0.649147
N	-4.319443	1.489551	-0.485994
N	-6.682065	1.506086	1.000141
C	-1.534628	-0.714839	-0.409897
C	0.315593	-1.854512	0.636518
C	-0.827643	-1.073730	0.726948
C	1.061079	-2.231343	1.888879
C	-3.135061	1.150740	-0.938803
C	-1.114220	-1.125186	-1.663572
C	0.742227	-2.239991	-0.633192
C	2.344069	-0.266589	2.058178
C	-2.402830	1.854187	-1.993398
C	0.038472	-1.884332	-1.772666
C	3.780612	0.209502	2.020760
C	-4.564194	0.583216	0.479155
C	-1.035553	2.109894	-1.894402
C	-3.109251	2.306280	-3.106592
C	4.587705	-0.219061	0.778831
C	-0.383947	2.792355	-2.909598
C	-2.450985	2.983667	-4.120486
C	-1.086974	3.223570	-4.026556
C	-5.797806	0.555297	1.308893
H	-1.168826	-0.745089	1.700796
H	0.462493	-1.945597	2.761700
H	1.207266	-3.311490	1.937018
H	-1.676448	-0.873591	-2.552661
H	1.795376	0.217356	1.241940
H	1.894165	0.078460	2.999602
H	0.374448	-2.210556	-2.747335
H	-0.476869	1.797007	-1.021551
H	-4.172079	2.116962	-3.183975
H	0.676124	2.992146	-2.824471
H	-3.004826	3.322236	-4.986353
H	-0.573091	3.751015	-4.819741
H	-6.501993	2.175428	0.269405
H	-7.550665	1.573161	1.506720

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	1.727961
F2	C23	1.353401
F3	C23	1.352175
F4	C27	1.324653
F5	C27	1.332242
F6	C27	1.331489
O7	C20	1.396983
O7	C16	1.410235
O8	C31	1.220823
N9	C17	1.354099
N9	C13	1.414929
N9	N10	1.330956
N10	C24	1.307320
N11	C24	1.346424
N11	C17	1.312475
N12	H44	1.007184
N12	H45	1.007764
N12	C31	1.334632
C13	C18	1.384496
C13	C15	1.386018
C14	C19	1.393834
C14	C16	1.505377
C14	C15	1.387367
C15	H32	1.082955
C16	H34	1.091057
C16	H33	1.096254
C17	C21	1.463957
C18	H35	1.081610
C18	C22	1.384523
C19	C22	1.385700
C20	H36	1.096135
C20	C23	1.513842
C20	H37	1.098978
C21	C25	1.394501
C21	C26	1.393779
C22	H38	1.081333
C23	C27	1.541899
C24	C31	1.486958
C25	C28	1.385989
C25	H39	1.082541
C26	H40	1.082327
C26	C29	1.385694
C28	H41	1.082088
C28	C30	1.388448
C29	H42	1.082171
C29	C30	1.388129
C30	H43	1.082320

Solvation input


CPCM Dielectric	-0.04573609Eh
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	-2061.57587312	Eh
Nuclear Repulsion	3310.72412400	Eh
Electronic Energy	-5372.29999712	Eh
One Electron Energy	-9418.72233978	Eh
Two Electron Energy	4046.42234266	Eh
Potential Energy	-4116.47304426	Eh
Kinetic Energy	2054.89717115	Eh
Virial Ratio	2.00325014
Dispersion correction	-0.023689662	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-41.92995	41.25986	-0.67009
y	12.64523	-10.86679	1.77844
z	-13.79850	11.53275	-2.26575
μ [Debye]			7.51680

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2061.57587312	Eh
Final Single Point Energy	-2061.59956278
CPCM Dielectric	-0.04573609	Eh
Nuclear Repulsion	3310.724124	Eh
Dispersion correction	-0.023689662	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License