cyflufenamid_CONF62_water

Title:	cyflufenamid_CONF62_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/402103
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_CONF62_water
F	2.763996	1.000776	2.072611
F	1.102752	-1.418053	-3.040891
F	0.496849	-2.534778	-1.311640
F	-0.253474	-0.543114	-1.626326
F	5.235253	0.665107	1.092277
O	-1.054080	-0.750239	2.281073
O	1.084012	2.407338	-0.547649
N	0.105080	-1.014570	1.590537
N	-0.192061	1.193901	0.893127
C	-2.650728	-2.270642	1.257314
C	-2.129330	-3.253453	0.254927
C	-3.245900	-3.642616	1.170977
C	-1.843803	-1.918807	2.471251
C	0.504138	0.008328	0.939450
C	1.816430	-0.131722	0.257620
C	2.003365	-0.767418	-0.969409
C	2.925589	0.355636	0.919121
C	0.053135	2.265842	0.076903
C	-1.093991	3.251202	0.024431
C	3.282993	-0.926938	-1.484027
C	0.836770	-1.311784	-1.737493
C	-2.375257	2.560073	-0.366612
C	4.198188	0.193132	0.406002
C	4.386263	-0.452323	-0.794836
C	-3.392684	2.345254	0.557398
C	-2.521573	2.063016	-1.660867
C	-4.535059	1.638991	0.198574
C	-3.660676	1.359328	-2.020660
C	-4.669497	1.141148	-1.089581
H	-3.262591	-1.458375	0.874727
H	-1.158329	-3.693634	0.439502
H	-2.356802	-3.083179	-0.789481
H	-3.025652	-4.342576	1.968558
H	-4.242865	-3.736292	0.761242
H	-1.212659	-2.757239	2.783741
H	-2.499870	-1.664856	3.305826
H	-1.084679	1.171836	1.371472
H	-0.831553	4.029146	-0.691552
H	-1.196913	3.724843	1.004485
H	3.441448	-1.425173	-2.429439
H	5.385462	-0.578358	-1.189487
H	-3.290805	2.728469	1.566106
H	-1.735926	2.226747	-2.389296
H	-5.318607	1.478552	0.927784
H	-3.760504	0.978142	-3.028655
H	-5.556606	0.588030	-1.369484

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	1.331487
F2	C21	1.334498
F3	C21	1.338884
F4	C21	1.338598
F5	C23	1.330127
O6	N8	1.374905
O6	C13	1.423159
O7	C18	1.213587
N8	C14	1.276512
N9	C18	1.369453
N9	H37	1.012950
N9	C14	1.375653
C10	C12	1.497997
C10	C13	1.499520
C10	H30	1.086521
C10	C11	1.497516
C11	C12	1.495769
C11	H32	1.082370
C11	H31	1.081975
C12	H33	1.083784
C12	H34	1.081941
C13	H36	1.091527
C13	H35	1.094971
C14	C15	1.485468
C15	C17	1.380339
C15	C16	1.394509
C16	C20	1.388426
C16	C21	1.499077
C17	C23	1.381741
C18	C19	1.513138
C19	H38	1.089359
C19	C22	1.507387
C19	H39	1.093359
C20	H40	1.080347
C20	C24	1.384720
C22	C25	1.391078
C22	C26	1.394120
C23	C24	1.376225
C24	H41	1.081681
C25	H42	1.083847
C25	C27	1.390174
C26	C28	1.386428
C26	H43	1.083816
C27	H44	1.082329
C27	C29	1.387539
C28	C29	1.390047
C28	H45	1.082276
C29	H46	1.082242

Solvation input


CPCM Dielectric	-0.03514937Eh
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	-1531.65772330	Eh
Nuclear Repulsion	3006.95631923	Eh
Electronic Energy	-4538.61404253	Eh
One Electron Energy	-8084.32299853	Eh
Two Electron Energy	3545.70895600	Eh
Potential Energy	-3057.43876863	Eh
Kinetic Energy	1525.78104533	Eh
Virial Ratio	2.00385159
Dispersion correction	-0.026238554	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-38.38868	36.95779	-1.43089
y	-2.79308	2.67382	-0.11926
z	5.75968	-5.70310	0.05658
μ [Debye]			3.65247

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1531.6577233	Eh
Final Single Point Energy	-1531.68396186
CPCM Dielectric	-0.03514937	Eh
Nuclear Repulsion	3006.95631923	Eh
Dispersion correction	-0.026238554	Eh

Report data

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