flupoxam_CONF24_octanol

Title:	flupoxam_CONF24_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/371842
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_CONF24_octanol
Cl	1.039579	-4.851682	1.118169
F	5.144818	0.802202	-1.592884
F	3.356482	0.500919	-2.807821
F	3.347303	1.695037	0.472666
F	1.821577	1.717425	-1.057234
F	3.615399	2.873328	-1.312269
O	2.264619	-1.059003	-0.753439
O	-6.168049	0.018081	-1.789303
N	-2.550506	-0.308117	0.062880
N	-3.700781	-0.513721	-0.575365
N	-3.451235	1.653828	-0.102587
N	-5.893890	2.217303	-1.307489
C	-1.680694	-1.399961	0.304877
C	0.519424	-2.365572	0.191577
C	-0.346804	-1.310081	-0.060782
C	1.978675	-2.294879	-0.154909
C	-2.405849	1.005993	0.356909
C	-2.190123	-2.542287	0.897891
C	-0.005180	-3.509053	0.789782
C	3.634943	-0.818557	-0.871140
C	-1.289899	1.623628	1.074540
C	-1.342052	-3.609359	1.135381
C	3.820756	0.528512	-1.537322
C	-4.208482	0.689010	-0.656422
C	-0.856269	2.883574	0.664304
C	-0.681596	1.009600	2.168895
C	3.132869	1.724671	-0.841982
C	0.185947	3.512190	1.326523
C	0.360898	1.643232	2.826686
C	0.801113	2.890648	2.404390
C	-5.521573	0.935451	-1.308806
H	0.015839	-0.413944	-0.543256
H	2.572935	-2.426834	0.759700
H	2.247770	-3.119770	-0.828362
H	-3.232768	-2.603632	1.178743
H	4.137759	-0.817411	0.103547
H	4.137003	-1.570665	-1.495467
H	-1.722631	-4.509372	1.598725
H	-1.328937	3.366810	-0.181133
H	-1.027755	0.048853	2.527113
H	0.520794	4.486707	0.995654
H	0.825930	1.162192	3.677241
H	1.617393	3.380351	2.919554
H	-5.313975	2.932170	-0.898203
H	-6.766698	2.495257	-1.727981

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	1.732632
F2	C23	1.353194
F3	C23	1.352952
F4	C27	1.332351
F5	C27	1.328861
F6	C27	1.331697
O7	C16	1.402637
O7	C20	1.396229
O8	C31	1.220810
N9	C13	1.416778
N9	N10	1.331451
N9	C17	1.354350
N10	C24	1.308011
N11	C24	1.345745
N11	C17	1.312882
N12	C31	1.334828
N12	H45	1.007902
N12	H44	1.007398
C13	C15	1.386019
C13	C18	1.384230
C14	C16	1.501487
C14	C19	1.393057
C14	C15	1.388559
C15	H32	1.080441
C16	H33	1.098666
C16	H34	1.098361
C17	C21	1.463493
C18	H35	1.081550
C18	C22	1.383571
C19	C22	1.384459
C20	C23	1.514239
C20	H37	1.098870
C20	H36	1.096741
C21	C25	1.394200
C21	C26	1.394516
C22	H38	1.081458
C23	C27	1.545148
C24	C31	1.486791
C25	H39	1.082449
C25	C28	1.385607
C26	H40	1.082211
C26	C29	1.385991
C28	C30	1.387999
C28	H41	1.082257
C29	H42	1.082173
C29	C30	1.388586
C30	H43	1.082366

Solvation input


CPCM Dielectric	-0.04387304Eh
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	-2061.57774290	Eh
Nuclear Repulsion	3388.58232788	Eh
Electronic Energy	-5450.16007077	Eh
One Electron Energy	-9574.92921158	Eh
Two Electron Energy	4124.76914080	Eh
Potential Energy	-4116.43314524	Eh
Kinetic Energy	2054.85540235	Eh
Virial Ratio	2.00327144
Dispersion correction	-0.024744675	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-20.78893	23.35971	2.57078
y	1.62123	-1.16527	0.45596
z	12.41705	-10.39213	2.02492
μ [Debye]			8.39837

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2061.5777429	Eh
Final Single Point Energy	-2061.60248757
CPCM Dielectric	-0.04387304	Eh
Nuclear Repulsion	3388.58232788	Eh
Dispersion correction	-0.024744675	Eh

Report data

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