cyflufenamid_CONF15_water

Title:	cyflufenamid_CONF15_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/402212
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_CONF15_water
F	2.834503	0.832770	2.162218
F	-0.244754	-0.230953	-1.672503
F	1.007493	-1.305395	-3.047670
F	0.272206	-2.280750	-1.282394
F	5.273751	0.515482	1.100636
O	-1.000829	-0.946922	2.279956
O	1.006715	2.441020	-0.395748
N	0.186228	-1.087888	1.615199
N	-0.224791	1.129896	0.996929
C	-1.921600	-3.102310	1.622218
C	-3.031935	-4.070309	1.893973
C	-3.274242	-2.880268	1.017063
C	-1.462095	-2.214839	2.738255
C	0.523893	-0.025997	0.995407
C	1.821546	-0.114657	0.278519
C	1.964679	-0.668444	-0.994664
C	2.954077	0.289462	0.952050
C	-0.010740	2.249122	0.237826
C	-1.181919	3.204129	0.242715
C	3.225773	-0.814983	-1.552421
C	0.752747	-1.122112	-1.751658
C	-2.334591	2.595840	-0.517772
C	4.211131	0.132891	0.398230
C	4.355632	-0.418125	-0.854066
C	-3.451248	2.102921	0.149263
C	-2.268212	2.475674	-1.904541
C	-4.487981	1.504375	-0.555288
C	-3.302102	1.877335	-2.609395
C	-4.415575	1.389530	-1.936373
H	-1.139350	-3.442845	0.951879
H	-3.472824	-4.069840	2.883841
H	-2.975390	-5.048762	1.434905
H	-3.882219	-2.073964	1.410670
H	-3.386812	-3.043330	-0.047075
H	-0.678469	-2.696893	3.329580
H	-2.290465	-1.980031	3.409156
H	-1.101305	1.073030	1.500113
H	-0.862244	4.139185	-0.216175
H	-1.478521	3.417180	1.272501
H	3.352694	-1.245405	-2.535138
H	5.341787	-0.539574	-1.281309
H	-3.512872	2.188994	1.227885
H	-1.402685	2.854267	-2.435644
H	-5.352364	1.128905	-0.023121
H	-3.238718	1.791544	-3.686443
H	-5.222895	0.924417	-2.486913

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	1.331911
F2	C21	1.339940
F3	C21	1.333467
F4	C21	1.339242
F5	C23	1.330004
O6	N8	1.367800
O6	C13	1.424927
O7	C18	1.213860
N8	C14	1.275058
N9	H37	1.012277
N9	C14	1.377178
N9	C18	1.369205
C10	C13	1.498095
C10	C11	1.497904
C10	C12	1.498384
C10	H30	1.085004
C11	H32	1.082271
C11	H31	1.083615
C11	C12	1.497959
C12	H34	1.082428
C12	H33	1.083831
C13	H36	1.091531
C13	H35	1.093669
C14	C15	1.485157
C15	C17	1.378253
C15	C16	1.395766
C16	C20	1.386696
C16	C21	1.499211
C17	C23	1.382540
C18	C19	1.511199
C19	C22	1.508976
C19	H39	1.092622
C19	H38	1.089542
C20	H40	1.080326
C20	C24	1.386282
C22	C25	1.390981
C22	C26	1.393547
C23	C24	1.375770
C24	H41	1.081567
C25	C27	1.389052
C25	H42	1.083804
C26	H43	1.083762
C26	C28	1.386996
C27	H44	1.082283
C27	C29	1.387742
C28	H45	1.082317
C28	C29	1.389509
C29	H46	1.082215

Solvation input


CPCM Dielectric	-0.03691382Eh
Parameters:
Epsilon	78.3550
Refrac	1.3328
Epsilon function type	CPCM
Radii (Å):
F	1.7300
O	1.5200
N	1.8900
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-1531.65953717	Eh
Nuclear Repulsion	2977.01161916	Eh
Electronic Energy	-4508.67115632	Eh
One Electron Energy	-8024.69443789	Eh
Two Electron Energy	3516.02328157	Eh
Potential Energy	-3057.44561165	Eh
Kinetic Energy	1525.78607448	Eh
Virial Ratio	2.00384947
Dispersion correction	-0.024490458	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-37.99285	36.71382	-1.27904
y	-3.89313	3.58891	-0.30422
z	7.17457	-6.89091	0.28367
μ [Debye]			3.41865

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1531.65953717	Eh
Final Single Point Energy	-1531.68402762
CPCM Dielectric	-0.03691382	Eh
Nuclear Repulsion	2977.01161916	Eh
Dispersion correction	-0.024490458	Eh

Report data

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