cyflufenamid_CONF179_water

Title:	cyflufenamid_CONF179_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/402203
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_CONF179_water
F	0.833284	1.711566	1.235742
F	0.564933	-1.951276	-2.156245
F	2.579946	-2.675535	-2.315832
F	1.358484	-3.283944	-0.662488
F	3.435768	2.294827	1.302070
O	-1.935744	-1.571117	0.937794
O	0.254469	1.316246	-2.076245
N	-0.578749	-1.455908	0.843860
N	-1.124149	0.339887	-0.556878
C	-2.267421	-3.985001	0.899589
C	-1.033634	-4.834720	0.889938
C	-2.242285	-5.283117	1.648472
C	-2.316508	-2.716663	1.694368
C	-0.231675	-0.501750	0.072406
C	1.224235	-0.232106	-0.012529
C	2.143508	-1.057633	-0.662263
C	1.695927	0.890845	0.636949
C	-0.826608	1.258748	-1.525210
C	-1.960266	2.214890	-1.811854
C	3.498671	-0.763657	-0.611669
C	1.663582	-2.243682	-1.446267
C	-2.151907	3.149156	-0.642055
C	3.044131	1.192483	0.668312
C	3.955438	0.361144	0.058407
C	-3.252035	3.022411	0.200168
C	-1.201460	4.131193	-0.368219
C	-3.406374	3.865422	1.293421
C	-1.353777	4.973053	0.723916
C	-2.457265	4.842315	1.558389
H	-2.856628	-3.972665	-0.011604
H	-0.179829	-4.494739	1.462098
H	-0.782091	-5.352473	-0.026415
H	-2.204677	-5.242953	2.730636
H	-2.826266	-6.104771	1.255515
H	-1.702182	-2.794280	2.596588
H	-3.340043	-2.500738	2.005395
H	-2.080325	0.311133	-0.225740
H	-2.877554	1.651872	-1.997040
H	-1.717068	2.768472	-2.717960
H	4.224128	-1.396706	-1.101569
H	5.011127	0.593879	0.092621
H	-3.994853	2.259739	-0.001506
H	-0.338346	4.240038	-1.014458
H	-4.269296	3.756769	1.937477
H	-0.609915	5.733055	0.924858
H	-2.577083	5.500670	2.408920

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	1.332775
F2	C21	1.340373
F3	C21	1.335052
F4	C21	1.337737
F5	C23	1.330485
O6	C13	1.424662
O6	N8	1.365113
O7	C18	1.214773
N8	C14	1.275155
N9	H37	1.012300
N9	C18	1.367663
N9	C14	1.378717
C10	C11	1.498114
C10	H30	1.085168
C10	C12	1.498854
C10	C13	1.497586
C11	H32	1.082148
C11	H31	1.082560
C11	C12	1.495751
C12	H34	1.081926
C12	H33	1.083562
C13	H36	1.091323
C13	H35	1.094268
C14	C15	1.483103
C15	C17	1.380338
C15	C16	1.395963
C16	C20	1.387605
C16	C21	1.500568
C17	C23	1.381891
C18	C19	1.510481
C19	H38	1.092108
C19	H39	1.089324
C19	C22	1.509307
C20	H40	1.080297
C20	C24	1.386656
C22	C25	1.391289
C22	C26	1.393819
C23	C24	1.376077
C24	H41	1.081580
C25	C27	1.389133
C25	H42	1.083568
C26	C28	1.387331
C26	H43	1.083715
C27	H44	1.082242
C27	C29	1.387565
C28	C29	1.389649
C28	H45	1.082271
C29	H46	1.082216

Solvation input


CPCM Dielectric	-0.03788318Eh
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	-1531.65897384	Eh
Nuclear Repulsion	2942.51537580	Eh
Electronic Energy	-4474.17434964	Eh
One Electron Energy	-7955.89032291	Eh
Two Electron Energy	3481.71597327	Eh
Potential Energy	-3057.43616509	Eh
Kinetic Energy	1525.77719125	Eh
Virial Ratio	2.00385494
Dispersion correction	-0.024022463	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-29.93107	28.76353	-1.16754
y	-1.13865	1.17671	0.03806
z	10.63320	-9.92862	0.70458
μ [Debye]			3.46751

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1531.65897384	Eh
Final Single Point Energy	-1531.68299631
CPCM Dielectric	-0.03788318	Eh
Nuclear Repulsion	2942.5153758	Eh
Dispersion correction	-0.024022463	Eh

Report data

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