cyflufenamid_CONF413_octanol

Title:	cyflufenamid_CONF413_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/402266
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_CONF413_octanol
F	1.140556	0.658740	2.153503
F	2.259504	-1.410136	-3.267682
F	1.694750	-2.892647	-1.824955
F	0.302886	-1.348401	-2.384479
F	3.621595	1.646221	1.958552
O	-1.263779	-2.737661	0.860690
O	-0.257008	1.631717	-0.724753
N	-0.005184	-2.245977	0.665132
N	-1.137610	-0.250474	0.196683
C	-0.643997	-4.133319	2.755243
C	-1.523534	-3.744162	3.902512
C	-1.167415	-5.182201	3.687053
C	-1.189135	-4.069350	1.361763
C	-0.001876	-1.021060	0.322015
C	1.344515	-0.438204	0.094909
C	2.123304	-0.715166	-1.029347
C	1.874624	0.369197	1.079825
C	-1.221409	1.005732	-0.346491
C	-2.646088	1.507437	-0.458523
C	3.402298	-0.187111	-1.137497
C	1.593736	-1.592560	-2.125114
C	-2.731153	2.975503	-0.747918
C	3.151854	0.886611	0.972730
C	3.922606	0.614452	-0.134838
C	-2.482043	3.462885	-2.028655
C	-3.056240	3.877003	0.260283
C	-2.556034	4.822246	-2.294346
C	-3.134311	5.238499	-0.002960
C	-2.883075	5.714952	-1.281565
H	0.409407	-3.891864	2.849778
H	-2.538311	-3.433636	3.681941
H	-1.071061	-3.222243	4.736244
H	-1.938809	-5.850475	3.321812
H	-0.465626	-5.647167	4.368043
H	-2.218105	-4.433109	1.330685
H	-0.596272	-4.683248	0.676682
H	-2.003214	-0.691625	0.479142
H	-3.194473	1.260621	0.454229
H	-3.120894	0.929956	-1.259315
H	4.016191	-0.389241	-2.003461
H	4.920028	1.025557	-0.216575
H	-2.236053	2.774192	-2.828301
H	-3.255320	3.512183	1.261209
H	-2.360669	5.185967	-3.295141
H	-3.393908	5.926028	0.792017
H	-2.944752	6.775580	-1.489641

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	1.332470
F2	C21	1.334911
F3	C21	1.338105
F4	C21	1.339096
F5	C23	1.330229
O6	C13	1.424795
O6	N8	1.365305
O7	C18	1.210375
N8	C14	1.272070
N9	C14	1.378188
N9	H37	1.011765
N9	C18	1.371172
C10	H30	1.084849
C10	C11	1.497082
C10	C13	1.497683
C10	C12	1.497461
C11	C12	1.497064
C11	H31	1.083905
C11	H32	1.082700
C12	H33	1.083993
C12	H34	1.082797
C13	H35	1.091818
C13	H36	1.094392
C14	C15	1.484610
C15	C16	1.395411
C15	C17	1.379482
C16	C20	1.387935
C16	C21	1.500323
C17	C23	1.382209
C18	C19	1.514586
C19	C22	1.498734
C19	H38	1.093051
C19	H39	1.095533
C20	C24	1.385117
C20	H40	1.080562
C22	C26	1.390990
C22	C25	1.392797
C23	C24	1.376530
C24	H41	1.081914
C25	H42	1.083625
C25	C27	1.387058
C26	C28	1.388907
C26	H43	1.083780
C27	C29	1.389102
C27	H44	1.082613
C28	C29	1.387428
C28	H45	1.082624
C29	H46	1.082604

Solvation input


CPCM Dielectric	-0.03393488Eh
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	-1531.67247353	Eh
Nuclear Repulsion	2858.05939016	Eh
Electronic Energy	-4389.73186369	Eh
One Electron Energy	-7786.71441846	Eh
Two Electron Energy	3396.98255477	Eh
Potential Energy	-3057.45960482	Eh
Kinetic Energy	1525.78713129	Eh
Virial Ratio	2.00385725
Dispersion correction	-0.021492898	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-29.42739	28.42101	-1.00639
y	-1.25296	0.65815	-0.59482
z	15.25781	-14.79108	0.46673
μ [Debye]			3.19950

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1531.67247353	Eh
Final Single Point Energy	-1531.69396643
CPCM Dielectric	-0.03393488	Eh
Nuclear Repulsion	2858.05939016	Eh
Dispersion correction	-0.021492898	Eh

Report data

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