cyflufenamid_CONF414_water

Title:	cyflufenamid_CONF414_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/402126
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_CONF414_water
F	1.125941	0.713848	2.110738
F	1.730172	-2.986318	-1.721189
F	0.339263	-1.467600	-2.347343
F	2.302026	-1.558826	-3.213882
F	3.607284	1.709324	1.898638
O	-1.311035	-2.664009	0.949538
O	-0.193543	1.604996	-0.829345
N	-0.035663	-2.211688	0.754754
N	-1.125718	-0.235233	0.129141
C	-0.825690	-4.026200	2.910065
C	-1.767729	-3.615361	3.999201
C	-1.411857	-5.058924	3.822772
C	-1.291636	-3.983932	1.488103
C	-0.003537	-1.011442	0.327385
C	1.354144	-0.457671	0.098256
C	2.147029	-0.781136	-1.003165
C	1.875029	0.383918	1.059545
C	-1.178154	0.999026	-0.461070
C	-2.588810	1.514135	-0.641651
C	3.429881	-0.263593	-1.113070
C	1.628934	-1.698566	-2.070412
C	-2.644944	2.993079	-0.879828
C	3.151741	0.900463	0.945640
C	3.936643	0.580552	-0.138733
C	-2.960816	3.861322	0.160361
C	-2.375869	3.522714	-2.139541
C	-3.012962	5.232764	-0.052404
C	-2.423175	4.892765	-2.354507
C	-2.742201	5.752233	-1.310879
H	0.222563	-3.793903	3.062543
H	-2.764957	-3.301269	3.715265
H	-1.360614	-3.086913	4.851254
H	-2.166307	-5.723343	3.419046
H	-0.755869	-5.520956	4.548690
H	-2.325812	-4.324813	1.413358
H	-0.680020	-4.628870	0.850847
H	-2.007438	-0.651439	0.399808
H	-3.197541	1.238919	0.222101
H	-3.009756	0.971760	-1.494966
H	4.055959	-0.503991	-1.959939
H	4.934757	0.988019	-0.224235
H	-3.176872	3.461189	1.143921
H	-2.136064	2.858816	-2.961427
H	-3.266551	5.894607	0.765531
H	-2.213043	5.290225	-3.339144
H	-2.784567	6.820439	-1.479527

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	1.332289
F2	C21	1.338100
F3	C21	1.339137
F4	C21	1.334205
F5	C23	1.330406
O6	C13	1.425702
O6	N8	1.367154
O7	C18	1.213377
N8	C14	1.274467
N9	C18	1.369122
N9	C14	1.378801
N9	H37	1.011888
C10	H30	1.084456
C10	C13	1.496953
C10	C11	1.497479
C10	C12	1.497713
C11	H32	1.082125
C11	C12	1.497213
C11	H31	1.083391
C12	H33	1.083348
C12	H34	1.082012
C13	H35	1.091470
C13	H36	1.093670
C14	C15	1.484069
C15	C17	1.379735
C15	C16	1.395143
C16	C21	1.499705
C16	C20	1.387674
C17	C23	1.381950
C18	C19	1.512580
C19	C22	1.499051
C19	H38	1.091955
C19	H39	1.095223
C20	H40	1.080256
C20	C24	1.385179
C22	C25	1.391264
C22	C26	1.392764
C23	C24	1.376328
C24	H41	1.081467
C25	C27	1.388827
C25	H42	1.083594
C26	H43	1.083404
C26	C28	1.387620
C27	C29	1.388135
C27	H44	1.082294
C28	C29	1.389108
C28	H45	1.082423
C29	H46	1.082267

Solvation input


CPCM Dielectric	-0.04064222Eh
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	-1531.66097610	Eh
Nuclear Repulsion	2855.71810603	Eh
Electronic Energy	-4387.37908213	Eh
One Electron Energy	-7782.21375344	Eh
Two Electron Energy	3394.83467131	Eh
Potential Energy	-3057.44589578	Eh
Kinetic Energy	1525.78491968	Eh
Virial Ratio	2.00385117
Dispersion correction	-0.021437298	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-30.17346	29.07124	-1.10222
y	-0.28737	-0.34977	-0.63714
z	15.25702	-14.82698	0.43004
μ [Debye]			3.41564

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1531.6609761	Eh
Final Single Point Energy	-1531.6824134
CPCM Dielectric	-0.04064222	Eh
Nuclear Repulsion	2855.71810603	Eh
Dispersion correction	-0.021437298	Eh

Report data

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