cyflufenamid_CONF25_water

Title:	cyflufenamid_CONF25_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/402179
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_CONF25_water
F	2.615047	1.149054	2.055806
F	-0.062824	-0.915659	-1.642818
F	1.433766	-1.739068	-2.939576
F	0.843741	-2.815453	-1.180636
F	5.161320	0.928767	1.241976
O	-1.126818	-0.708508	2.155140
O	1.134015	2.247376	-0.797856
N	0.073911	-1.005711	1.552173
N	-0.206912	1.139035	0.669821
C	-2.841186	-2.050937	1.093158
C	-2.378834	-2.881177	-0.064098
C	-3.440603	-3.402600	0.852693
C	-1.963592	-1.853653	2.291793
C	0.501252	-0.025950	0.854485
C	1.862947	-0.175402	0.281527
C	2.167732	-0.903038	-0.868186
C	2.895378	0.429899	0.969572
C	0.078128	2.151024	-0.207214
C	-1.038189	3.163820	-0.351726
C	3.486957	-1.024576	-1.283231
C	1.093676	-1.589292	-1.657829
C	-2.398878	2.525569	-0.426934
C	4.205699	0.317689	0.547342
C	4.510728	-0.414910	-0.577522
C	-3.313586	2.652908	0.613428
C	-2.734412	1.740413	-1.529642
C	-4.541379	2.003384	0.557993
C	-3.958868	1.093401	-1.587305
C	-4.865120	1.220502	-0.540342
H	-3.475147	-1.201255	0.856193
H	-1.400257	-3.337274	0.000917
H	-2.664043	-2.567234	-1.060223
H	-3.171418	-4.204893	1.529610
H	-4.460770	-3.447163	0.494272
H	-1.356814	-2.742098	2.491440
H	-2.567721	-1.654419	3.178999
H	-1.123992	1.146723	1.099098
H	-0.827286	3.753256	-1.243980
H	-0.982584	3.844258	0.503186
H	3.740182	-1.591595	-2.167425
H	5.537863	-0.506328	-0.903360
H	-3.062126	3.258974	1.475731
H	-2.028890	1.632012	-2.345637
H	-5.242642	2.110332	1.375260
H	-4.206336	0.485329	-2.447749
H	-5.819730	0.712724	-0.584026

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	1.332544
F2	C21	1.338469
F3	C21	1.334530
F4	C21	1.339273
F5	C23	1.330092
O6	C13	1.424859
O6	N8	1.376099
O7	C18	1.213688
N8	C14	1.276448
N9	H37	1.012607
N9	C14	1.375786
N9	C18	1.369146
C10	H30	1.086287
C10	C13	1.498605
C10	C12	1.498038
C10	C11	1.497434
C11	H32	1.082668
C11	H31	1.081603
C11	C12	1.496576
C12	H34	1.082216
C12	H33	1.083675
C13	H36	1.091696
C13	H35	1.094245
C14	C15	1.484867
C15	C16	1.394341
C15	C17	1.380474
C16	C20	1.388304
C16	C21	1.499359
C17	C23	1.381235
C18	C19	1.514200
C19	H38	1.089969
C19	H39	1.094058
C19	C22	1.504824
C20	H40	1.080478
C20	C24	1.384856
C22	C25	1.391136
C22	C26	1.394639
C23	C24	1.376613
C24	H41	1.081450
C25	H42	1.083566
C25	C27	1.390119
C26	C28	1.386089
C26	H43	1.084140
C27	C29	1.387102
C27	H44	1.082189
C28	C29	1.390532
C28	H45	1.082292
C29	H46	1.082140

Solvation input


CPCM Dielectric	-0.03419373Eh
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	-1531.65734789	Eh
Nuclear Repulsion	3004.20398943	Eh
Electronic Energy	-4535.86133731	Eh
One Electron Energy	-8078.61924381	Eh
Two Electron Energy	3542.75790650	Eh
Potential Energy	-3057.43550912	Eh
Kinetic Energy	1525.77816123	Eh
Virial Ratio	2.00385324
Dispersion correction	-0.026793568	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-40.39061	38.94521	-1.44540
y	-0.69537	0.68570	-0.00966
z	4.54302	-4.56947	-0.02646
μ [Debye]			3.67461

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1531.65734789	Eh
Final Single Point Energy	-1531.68414145
CPCM Dielectric	-0.03419373	Eh
Nuclear Repulsion	3004.20398943	Eh
Dispersion correction	-0.026793568	Eh

Report data

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