cyflufenamid_CONF97_water

Title:	cyflufenamid_CONF97_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/402095
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_CONF97_water
F	2.677947	0.589571	2.310170
F	0.163540	0.159241	-2.254618
F	1.167370	-1.577638	-3.014791
F	-0.115911	-1.745536	-1.301274
F	5.157189	0.243553	1.398584
O	-1.185728	-0.704489	2.258971
O	1.224786	2.443345	-0.240578
N	0.044179	-0.941865	1.713669
N	-0.379133	1.061263	0.573996
C	-2.256815	-2.844092	1.807532
C	-1.351455	-3.850384	1.165840
C	-2.363856	-4.293846	2.173939
C	-1.723364	-1.892735	2.833499
C	0.406914	-0.021387	0.911290
C	1.750842	-0.195096	0.305357
C	1.963681	-0.674985	-0.991528
C	2.849488	0.101103	1.083473
C	0.052612	2.215989	-0.014206
C	-1.033576	3.226375	-0.311171
C	3.255172	-0.846519	-1.464812
C	0.798053	-0.965710	-1.890197
C	-2.355897	2.645395	-0.726813
C	4.136494	-0.068519	0.605078
C	4.348835	-0.543865	-0.667000
C	-3.403204	2.526105	0.182282
C	-2.546360	2.205277	-2.035620
C	-4.618793	1.976559	-0.206085
C	-3.760707	1.661898	-2.426471
C	-4.800080	1.543570	-1.511437
H	-3.055731	-2.447047	1.189829
H	-0.309970	-3.856319	1.460528
H	-1.523249	-4.095116	0.125719
H	-2.007556	-4.595363	3.151759
H	-3.232578	-4.839444	1.830108
H	-0.969868	-2.377013	3.462259
H	-2.524285	-1.538035	3.484011
H	-1.362553	0.987296	0.804587
H	-0.644136	3.892307	-1.081254
H	-1.153278	3.829173	0.594400
H	3.438874	-1.220613	-2.461141
H	5.356218	-0.678179	-1.037031
H	-3.268816	2.871559	1.200715
H	-1.743379	2.301614	-2.756470
H	-5.424413	1.893347	0.511659
H	-3.897452	1.329537	-3.447344
H	-5.747484	1.119555	-1.817581

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	1.331470
F2	C21	1.341985
F3	C21	1.332502
F4	C21	1.338017
F5	C23	1.329985
O6	C13	1.425154
O6	N8	1.366153
O7	C18	1.215289
N8	C14	1.273840
N9	C18	1.365935
N9	C14	1.379771
N9	H37	1.012797
C10	H30	1.085112
C10	C11	1.498022
C10	C12	1.499166
C10	C13	1.497417
C11	H32	1.082247
C11	C12	1.495954
C11	H31	1.082390
C12	H34	1.081931
C12	H33	1.083510
C13	H36	1.091079
C13	H35	1.094359
C14	C15	1.484410
C15	C17	1.378485
C15	C16	1.399109
C16	C20	1.386135
C16	C21	1.500272
C17	C23	1.383480
C18	C19	1.512902
C19	H38	1.090026
C19	C22	1.502940
C19	H39	1.094419
C20	H40	1.079983
C20	C24	1.387156
C22	C25	1.391954
C22	C26	1.393899
C23	C24	1.374491
C24	H41	1.081565
C25	H42	1.083792
C25	C27	1.389419
C26	C28	1.386602
C26	H43	1.083367
C27	H44	1.082176
C27	C29	1.387187
C28	C29	1.389815
C28	H45	1.082287
C29	H46	1.082168

Solvation input


CPCM Dielectric	-0.03499329Eh
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	-1531.65803035	Eh
Nuclear Repulsion	2970.94023977	Eh
Electronic Energy	-4502.59827012	Eh
One Electron Energy	-8012.29760967	Eh
Two Electron Energy	3509.69933955	Eh
Potential Energy	-3057.44909027	Eh
Kinetic Energy	1525.79105992	Eh
Virial Ratio	2.00384520
Dispersion correction	-0.024513530	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-35.04118	33.49033	-1.55084
y	-4.79475	4.37368	-0.42108
z	7.55664	-7.88818	-0.33154
μ [Debye]			4.17067

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1531.65803035	Eh
Final Single Point Energy	-1531.68254388
CPCM Dielectric	-0.03499329	Eh
Nuclear Repulsion	2970.94023977	Eh
Dispersion correction	-0.024513530	Eh

Report data

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