cyflufenamid_CONF98_octanol

Title:	cyflufenamid_CONF98_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/402232
Program:	Orca 5.0.4 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C20H17F5N2O2
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

46
cyflufenamid_CONF98_octanol
F	2.714372	0.422976	2.362080
F	1.065604	-1.621147	-2.949790
F	-0.259873	-1.514783	-1.266395
F	0.224813	0.266120	-2.368382
F	5.175067	0.103187	1.368604
O	-1.197154	-0.736003	2.290257
O	1.211877	2.491899	0.002941
N	0.040625	-0.961884	1.759127
N	-0.405285	1.016093	0.586143
C	-2.251669	-2.860007	1.741986
C	-1.320964	-3.819028	1.065925
C	-2.331470	-4.325679	2.045403
C	-1.745091	-1.940914	2.811882
C	0.397860	-0.046072	0.953399
C	1.733898	-0.215669	0.329446
C	1.914048	-0.627309	-0.995383
C	2.853382	0.015801	1.102772
C	0.035385	2.225457	0.127343
C	-1.058837	3.235589	-0.157001
C	3.193536	-0.775652	-1.509640
C	0.736145	-0.877849	-1.891596
C	-2.349951	2.653367	-0.659241
C	4.127316	-0.140916	0.585478
C	4.306285	-0.532507	-0.720437
C	-2.478243	2.303052	-2.002025
C	-3.421866	2.424745	0.199494
C	-3.650810	1.734455	-2.474485
C	-4.596219	1.850288	-0.271312
C	-4.712707	1.502242	-1.608930
H	-3.051516	-2.450300	1.133080
H	-0.279982	-3.814755	1.363211
H	-1.483379	-4.022856	0.015196
H	-1.976772	-4.660675	3.013166
H	-3.184578	-4.877148	1.671969
H	-1.005832	-2.443655	3.444050
H	-2.563791	-1.610082	3.453752
H	-1.394942	0.905716	0.770053
H	-0.651074	3.951203	-0.871654
H	-1.224264	3.786249	0.774686
H	3.349280	-1.087500	-2.532204
H	5.304876	-0.651046	-1.119265
H	-1.656807	2.486326	-2.684191
H	-3.341043	2.700457	1.244892
H	-3.736397	1.470624	-3.520916
H	-5.420914	1.679460	0.408796
H	-5.627408	1.056204	-1.977822

Atom		x	y	z	BASIS SET
Atom		x	y	z	TYPE	(Primitive) / [Contracted]

MOLECULAR INFO


Multiplicity	1
Charge	0

Bond distances

Atom1	Atom2	Distance
F1	C17	1.330779
F2	C21	1.334470
F3	C21	1.337390
F4	C21	1.340690
F5	C23	1.330660
O6	C13	1.422722
O6	N8	1.365730
O7	C18	1.212683
N8	C14	1.271033
N9	C14	1.381345
N9	C18	1.366473
N9	H37	1.012634
C10	C12	1.498874
C10	C13	1.498676
C10	H30	1.085533
C10	C11	1.497662
C11	H32	1.082569
C11	C12	1.495725
C11	H31	1.082608
C12	H33	1.083789
C12	H34	1.082296
C13	H36	1.091658
C13	H35	1.094938
C14	C15	1.484277
C15	C17	1.380165
C15	C16	1.398954
C16	C20	1.386923
C16	C21	1.501141
C17	C23	1.383857
C18	C19	1.516094
C19	H38	1.090460
C19	C22	1.502732
C19	H39	1.094821
C20	H40	1.080344
C20	C24	1.385702
C22	C26	1.392370
C22	C25	1.393646
C23	C24	1.375059
C24	H41	1.081804
C25	C27	1.386158
C25	H42	1.083373
C26	H43	1.084162
C26	C28	1.389519
C27	C29	1.389508
C27	H44	1.082566
C28	H45	1.082521
C28	C29	1.387057
C29	H46	1.082455

Solvation input


CPCM Dielectric	-0.02942371Eh
Parameters:
Epsilon	9.8629
Refrac	1.4295
Epsilon function type	CPCM
Radii (Å):
F	1.7300
O	1.6280
N	1.8900
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-1531.66955040	Eh
Nuclear Repulsion	2977.86051508	Eh
Electronic Energy	-4509.53006548	Eh
One Electron Energy	-8025.89037341	Eh
Two Electron Energy	3516.36030793	Eh
Potential Energy	-3057.45990020	Eh
Kinetic Energy	1525.79034980	Eh
Virial Ratio	2.00385322
Dispersion correction	-0.024780716	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-34.72752	33.18974	-1.53778
y	-4.86312	4.42852	-0.43460
z	6.88392	-7.38027	-0.49635
μ [Debye]			4.25325

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1531.6695504	Eh
Final Single Point Energy	-1531.69433112
CPCM Dielectric	-0.02942371	Eh
Nuclear Repulsion	2977.86051508	Eh
Dispersion correction	-0.024780716	Eh

Report data

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