cyflufenamid_CONF195_water

Title:	cyflufenamid_CONF195_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/402195
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_CONF195_water
F	1.046158	0.914752	1.822809
F	3.340969	-1.736231	-2.934029
F	1.920779	-2.897271	-1.825739
F	1.308548	-1.059241	-2.760784
F	3.621021	1.334544	2.457726
O	-1.569509	-1.869579	-0.221744
O	0.929594	1.925822	-1.452659
N	-0.228744	-1.746454	0.026726
N	-0.614070	0.437657	-0.703933
C	-2.682609	-2.741444	1.775569
C	-2.069443	-1.775236	2.739428
C	-3.388698	-1.461904	2.094733
C	-2.122274	-3.016219	0.404870
C	0.203772	-0.586839	-0.281456
C	1.649098	-0.352176	-0.049634
C	2.662554	-0.876824	-0.852532
C	2.003275	0.391165	1.057668
C	-0.226459	1.648336	-1.202792
C	-1.369740	2.604455	-1.466532
C	3.992682	-0.664951	-0.520871
C	2.310412	-1.645938	-2.091253
C	-2.497865	2.503883	-0.477379
C	3.329756	0.609060	1.380942
C	4.330481	0.076789	0.600549
C	-2.316438	2.953164	0.829940
C	-3.715817	1.930099	-0.829055
C	-3.332437	2.831605	1.764749
C	-4.735726	1.806988	0.107101
C	-4.546340	2.256979	1.405453
H	-3.107656	-3.638887	2.213908
H	-1.206911	-1.195454	2.436559
H	-2.065437	-2.049727	3.786729
H	-3.404354	-0.681906	1.342106
H	-4.284205	-1.508262	2.701119
H	-2.924961	-3.348154	-0.257015
H	-1.374898	-3.812543	0.442012
H	-1.606508	0.279320	-0.580301
H	-1.730697	2.398945	-2.478940
H	-0.949859	3.610544	-1.480548
H	4.788805	-1.067621	-1.129923
H	5.366501	0.246093	0.860956
H	-1.371052	3.399575	1.116248
H	-3.867582	1.574636	-1.841309
H	-3.177894	3.184765	2.775967
H	-5.677029	1.357071	-0.180508
H	-5.339326	2.161368	2.135523

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	1.332538
F2	C21	1.334343
F3	C21	1.337216
F4	C21	1.340230
F5	C23	1.330649
O6	C13	1.418794
O6	N8	1.369141
O7	C18	1.214862
N8	C14	1.275442
N9	C18	1.365594
N9	C14	1.377296
N9	H37	1.012565
C10	H30	1.085454
C10	C11	1.496180
C10	C12	1.495878
C10	C13	1.506085
C11	H32	1.082682
C11	C12	1.501413
C11	H31	1.082515
C12	H34	1.082491
C12	H33	1.084015
C13	H36	1.092741
C13	H35	1.092053
C14	C15	1.482490
C15	C16	1.395347
C15	C17	1.379897
C16	C20	1.387130
C16	C21	1.499990
C17	C23	1.382583
C18	C19	1.513543
C19	H39	1.090281
C19	C22	1.503730
C19	H38	1.094301
C20	C24	1.386315
C20	H40	1.080231
C22	C26	1.391514
C22	C25	1.394221
C23	C24	1.376145
C24	H41	1.081579
C25	H42	1.083979
C25	C27	1.385965
C26	C28	1.389877
C26	H43	1.083533
C27	H44	1.082205
C27	C29	1.390269
C28	C29	1.387111
C28	H45	1.082218
C29	H46	1.082114

Solvation input


CPCM Dielectric	-0.03479839Eh
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	-1531.65657678	Eh
Nuclear Repulsion	2979.17324257	Eh
Electronic Energy	-4510.82981935	Eh
One Electron Energy	-8028.56172093	Eh
Two Electron Energy	3517.73190158	Eh
Potential Energy	-3057.43935994	Eh
Kinetic Energy	1525.78278316	Eh
Virial Ratio	2.00384969
Dispersion correction	-0.026182710	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-40.62882	39.29097	-1.33785
y	4.14697	-4.22008	-0.07311
z	14.35405	-13.71753	0.63652
μ [Debye]			3.77039

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1531.65657678	Eh
Final Single Point Energy	-1531.68275949
CPCM Dielectric	-0.03479839	Eh
Nuclear Repulsion	2979.17324257	Eh
Dispersion correction	-0.026182710	Eh

Report data

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