cyflufenamid_CONF165_water

Title:	cyflufenamid_CONF165_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/402208
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_CONF165_water
F	2.073749	-2.332867	-1.047915
F	0.822093	2.655056	0.284342
F	0.243932	1.384029	1.917559
F	1.934577	2.686125	2.117873
F	4.705726	-2.009156	-0.872971
O	-1.515941	-1.784897	0.758867
O	0.874739	0.762640	-2.321104
N	-0.173428	-1.560777	0.841131
N	-0.624268	0.090474	-0.760077
C	-1.522600	-4.180910	1.169402
C	-2.392132	-5.340421	1.546796
C	-2.375780	-4.845880	0.133836
C	-1.903074	-2.819866	1.660482
C	0.218659	-0.638252	0.054686
C	1.669231	-0.331232	0.110731
C	2.202561	0.807734	0.724725
C	2.544060	-1.255647	-0.423154
C	-0.257659	0.780273	-1.879614
C	-1.379762	1.520566	-2.577156
C	3.576688	0.983592	0.791197
C	1.301722	1.878490	1.267707
C	-2.485195	2.005799	-1.682059
C	3.914181	-1.079232	-0.345126
C	4.440488	0.036776	0.261444
C	-2.324718	3.178956	-0.946671
C	-3.667911	1.283519	-1.545464
C	-3.320900	3.614355	-0.086212
C	-4.666191	1.716855	-0.681751
C	-4.493337	2.881030	0.052440
H	-0.457041	-4.378084	1.120399
H	-3.272352	-5.140827	2.146302
H	-1.907583	-6.282336	1.768619
H	-3.245963	-4.308964	-0.224482
H	-1.886020	-5.453085	-0.616269
H	-1.482110	-2.618589	2.649103
H	-2.988383	-2.730223	1.734539
H	-1.608430	0.069287	-0.522298
H	-1.775156	0.838353	-3.336548
H	-0.921319	2.350858	-3.114805
H	4.004213	1.857772	1.260864
H	5.512340	0.171110	0.319353
H	-1.416769	3.759489	-1.054995
H	-3.808789	0.375005	-2.119234
H	-3.182809	4.527309	0.478449
H	-5.579248	1.143747	-0.586470
H	-5.269495	3.219357	0.726510

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	1.331135
F2	C21	1.341680
F3	C21	1.336308
F4	C21	1.332502
F5	C23	1.330384
O6	C13	1.426164
O6	N8	1.363576
O7	C18	1.215545
N8	C14	1.274080
N9	C14	1.380365
N9	C18	1.365133
N9	H37	1.012701
C10	C11	1.497657
C10	C12	1.497497
C10	C13	1.496115
C10	H30	1.084756
C11	H32	1.082219
C11	H31	1.083528
C11	C12	1.497095
C12	H34	1.082229
C12	H33	1.083462
C13	H35	1.093204
C13	H36	1.091520
C14	C15	1.483766
C15	C17	1.380182
C15	C16	1.399526
C16	C20	1.386928
C16	C21	1.500953
C17	C23	1.383634
C18	C19	1.514501
C19	H39	1.090239
C19	C22	1.502875
C19	H38	1.094727
C20	H40	1.080535
C20	C24	1.386813
C22	C25	1.393860
C22	C26	1.392539
C23	C24	1.374918
C24	H41	1.081788
C25	H42	1.083109
C25	C27	1.386485
C26	C28	1.389368
C26	H43	1.083723
C27	C29	1.389820
C27	H44	1.082311
C28	C29	1.387162
C28	H45	1.082222
C29	H46	1.082246

Solvation input


CPCM Dielectric	-0.03558556Eh
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	-1531.65876238	Eh
Nuclear Repulsion	2934.89686149	Eh
Electronic Energy	-4466.55562387	Eh
One Electron Energy	-7940.14946180	Eh
Two Electron Energy	3473.59383793	Eh
Potential Energy	-3057.44109385	Eh
Kinetic Energy	1525.78233148	Eh
Virial Ratio	2.00385142
Dispersion correction	-0.023547343	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-36.65096	35.33800	-1.31295
y	-13.99670	14.26818	0.27148
z	-1.47883	2.16129	0.68245
μ [Debye]			3.82394

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1531.65876238	Eh
Final Single Point Energy	-1531.68230972
CPCM Dielectric	-0.03558556	Eh
Nuclear Repulsion	2934.89686149	Eh
Dispersion correction	-0.023547343	Eh

Report data

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