cyflufenamid_CONF449_water

Title:	cyflufenamid_CONF449_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/402122
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_CONF449_water
F	1.432143	-0.376320	-2.420716
F	0.397725	-0.181086	2.503908
F	1.825823	-1.778652	2.692239
F	2.313589	0.185524	3.404460
F	3.846986	0.765486	-2.595840
O	-0.986885	-2.920176	-0.022776
O	-0.165768	1.745582	-0.088636
N	0.254319	-2.355965	0.057188
N	-0.919040	-0.378016	-0.394534
C	-2.273653	-4.891348	-0.093477
C	-2.622741	-6.159117	0.623089
C	-3.214149	-4.860871	1.072561
C	-0.894200	-4.341192	0.068614
C	0.224573	-1.092043	-0.105758
C	1.544833	-0.415530	-0.084473
C	2.267518	-0.128214	1.074157
C	2.105480	-0.100873	-1.304495
C	-1.056240	0.984657	-0.403268
C	-2.428968	1.438845	-0.848445
C	3.518194	0.464447	0.984125
C	1.701765	-0.474102	2.418798
C	-2.572279	2.930233	-0.845810
C	3.352082	0.490364	-1.391904
C	4.064558	0.779154	-0.250975
C	-3.162454	3.585281	0.230008
C	-2.097256	3.685783	-1.914741
C	-3.280306	4.969217	0.238103
C	-2.212441	5.068565	-1.909729
C	-2.804849	5.714410	-0.831949
H	-2.709565	-4.757601	-1.077651
H	-1.862603	-6.616005	1.244614
H	-3.262217	-6.865847	0.111397
H	-2.853834	-4.432572	1.999799
H	-4.261877	-4.677914	0.873427
H	-0.227450	-4.718547	-0.712138
H	-0.475690	-4.625565	1.039454
H	-1.742218	-0.925752	-0.610608
H	-3.173281	0.974805	-0.195061
H	-2.609894	1.032869	-1.848144
H	4.089525	0.695612	1.871375
H	5.038410	1.244233	-0.322507
H	-3.538054	3.008390	1.066780
H	-1.638671	3.187629	-2.760933
H	-3.745247	5.464790	1.080527
H	-1.841216	5.642879	-2.748750
H	-2.897719	6.792657	-0.828240

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	1.332367
F2	C21	1.339262
F3	C21	1.338660
F4	C21	1.334528
F5	C23	1.330445
O6	N8	1.365766
O6	C13	1.426965
O7	C18	1.212823
N8	C14	1.274729
N9	C18	1.369590
N9	C14	1.378795
N9	H37	1.012089
C10	H30	1.084669
C10	C11	1.497520
C10	C12	1.498368
C10	C13	1.493933
C11	H32	1.081770
C11	H31	1.082982
C11	C12	1.495738
C12	H33	1.083068
C12	H34	1.082064
C13	H36	1.094783
C13	H35	1.093858
C14	C15	1.483647
C15	C16	1.395438
C15	C17	1.379053
C16	C20	1.386919
C16	C21	1.499258
C17	C23	1.382468
C18	C19	1.512895
C19	C22	1.498260
C19	H39	1.094052
C19	H38	1.093730
C20	H40	1.080310
C20	C24	1.386732
C22	C26	1.392522
C22	C25	1.390963
C23	C24	1.375769
C24	H41	1.081574
C25	C27	1.388968
C25	H42	1.083543
C26	H43	1.083743
C26	C28	1.387580
C27	C29	1.387942
C27	H44	1.082331
C28	C29	1.389127
C28	H45	1.082405
C29	H46	1.082245

Solvation input


CPCM Dielectric	-0.04159028Eh
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	-1531.66142721	Eh
Nuclear Repulsion	2843.90502715	Eh
Electronic Energy	-4375.56645436	Eh
One Electron Energy	-7758.54100439	Eh
Two Electron Energy	3382.97455002	Eh
Potential Energy	-3057.44393048	Eh
Kinetic Energy	1525.78250326	Eh
Virial Ratio	2.00385306
Dispersion correction	-0.021178142	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-35.46146	34.38644	-1.07502
y	-7.70009	6.90044	-0.79965
z	-5.59066	5.01876	-0.57190
μ [Debye]			3.70281

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1531.66142721	Eh
Final Single Point Energy	-1531.68260536
CPCM Dielectric	-0.04159028	Eh
Nuclear Repulsion	2843.90502715	Eh
Dispersion correction	-0.021178142	Eh

Report data

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