cyflufenamid_CONF166_water

Title:	cyflufenamid_CONF166_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/402207
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_CONF166_water
F	1.642954	0.367521	2.280031
F	1.275344	-2.378769	-2.269667
F	0.824891	-0.307553	-2.632156
F	2.671274	-1.148936	-3.339750
F	4.305318	0.280271	2.477697
O	-1.671073	-1.441372	0.347477
O	1.172231	2.209969	-0.691325
N	-0.308224	-1.504981	0.288024
N	-0.483742	0.809710	-0.015610
C	-1.857557	-2.950117	2.251834
C	-2.581804	-2.203993	3.329427
C	-2.862099	-3.657947	3.108720
C	-2.199351	-2.679860	0.819199
C	0.227714	-0.366753	0.084902
C	1.711817	-0.369863	0.060719
C	2.480215	-0.776347	-1.030663
C	2.359958	-0.019940	1.226254
C	0.006774	2.025460	-0.398417
C	-0.992363	3.162789	-0.391308
C	3.861900	-0.827741	-0.928021
C	1.814503	-1.155540	-2.318024
C	-2.443026	2.786556	-0.494447
C	3.738282	-0.066734	1.325480
C	4.497872	-0.472196	0.252282
C	-3.269709	2.803981	0.625802
C	-2.982060	2.404791	-1.722315
C	-4.610337	2.454817	0.522397
C	-4.319912	2.055444	-1.827915
C	-5.138126	2.080417	-0.704799
H	-0.817558	-3.187525	2.446990
H	-3.340591	-1.491031	3.029844
H	-2.023774	-1.916622	4.211208
H	-3.810322	-3.929513	2.660722
H	-2.492344	-4.370034	3.834557
H	-3.278886	-2.580241	0.694450
H	-1.858748	-3.492298	0.170832
H	-1.478316	0.744943	0.161724
H	-0.708793	3.829564	-1.206861
H	-0.811133	3.715912	0.535396
H	4.470864	-1.143081	-1.762779
H	5.575841	-0.512147	0.329080
H	-2.862489	3.098925	1.585550
H	-2.349569	2.386607	-2.602181
H	-5.241439	2.479187	1.401257
H	-4.726627	1.766532	-2.788310
H	-6.183393	1.812578	-0.788132

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	1.332166
F2	C21	1.337655
F3	C21	1.340557
F4	C21	1.333426
F5	C23	1.330243
O6	C13	1.426693
O6	N8	1.365627
O7	C18	1.215783
N8	C14	1.274383
N9	C14	1.378527
N9	C18	1.365721
N9	H37	1.012334
C10	C13	1.497433
C10	C11	1.497478
C10	C12	1.498126
C10	H30	1.084457
C11	H32	1.082367
C11	H31	1.083431
C11	C12	1.497084
C12	H33	1.083318
C12	H34	1.081955
C13	H36	1.093822
C13	H35	1.091275
C14	C15	1.484303
C15	C16	1.395270
C15	C17	1.378769
C16	C20	1.386445
C16	C21	1.498085
C17	C23	1.382683
C18	C19	1.513883
C19	H39	1.094335
C19	H38	1.090930
C19	C22	1.502202
C20	C24	1.387079
C20	H40	1.080323
C22	C25	1.392360
C22	C26	1.394260
C23	C24	1.375911
C24	H41	1.081439
C25	H42	1.083483
C25	C27	1.389205
C26	C28	1.386738
C26	H43	1.083762
C27	C29	1.387352
C27	H44	1.082256
C28	C29	1.389780
C28	H45	1.082241
C29	H46	1.082250

Solvation input


CPCM Dielectric	-0.03498588Eh
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	-1531.65996425	Eh
Nuclear Repulsion	2918.91355560	Eh
Electronic Energy	-4450.57351985	Eh
One Electron Energy	-7908.26501103	Eh
Two Electron Energy	3457.69149118	Eh
Potential Energy	-3057.44630168	Eh
Kinetic Energy	1525.78633743	Eh
Virial Ratio	2.00384957
Dispersion correction	-0.022982355	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-39.94979	38.66938	-1.28041
y	0.62134	-0.68219	-0.06085
z	14.68558	-14.07731	0.60827
μ [Debye]			3.60644

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1531.65996425	Eh
Final Single Point Energy	-1531.68294661
CPCM Dielectric	-0.03498588	Eh
Nuclear Repulsion	2918.9135556	Eh
Dispersion correction	-0.022982355	Eh

Report data

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