cyflufenamid_CONF7_water

Title:	cyflufenamid_CONF7_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/402102
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_CONF7_water
F	2.802183	0.948481	2.158602
F	-0.130112	-0.379781	-1.692753
F	1.205927	-1.403537	-3.026723
F	0.473707	-2.400385	-1.273874
F	5.280775	0.706331	1.166996
O	-0.992456	-0.929823	2.230680
O	1.050365	2.422585	-0.450320
N	0.203369	-1.096158	1.581867
N	-0.190091	1.115976	0.940608
C	-2.161531	-2.803727	1.217364
C	-3.441768	-3.577140	1.292504
C	-3.413648	-2.240924	0.617598
C	-1.615212	-2.189505	2.468678
C	0.561392	-0.036839	0.966965
C	1.881027	-0.114155	0.291113
C	2.079942	-0.704903	-0.957769
C	2.978050	0.363024	0.975856
C	0.020738	2.221667	0.159450
C	-1.165472	3.160210	0.123756
C	3.360838	-0.817466	-1.476979
C	0.909796	-1.223426	-1.739069
C	-2.380089	2.451191	-0.420055
C	4.254566	0.244812	0.458213
C	4.454428	-0.345979	-0.767616
C	-2.425330	2.082084	-1.763289
C	-3.436132	2.095116	0.412676
C	-3.502494	1.363742	-2.260180
C	-4.516803	1.376457	-0.083936
C	-4.549726	1.004218	-1.420027
H	-1.420441	-3.178873	0.520592
H	-3.935133	-3.650363	2.253962
H	-3.531975	-4.463395	0.678125
H	-3.887357	-1.407403	1.122985
H	-3.489182	-2.206274	-0.461706
H	-0.908648	-2.860562	2.965563
H	-2.420098	-1.968638	3.171787
H	-1.088325	1.051112	1.403691
H	-0.897390	4.016055	-0.494558
H	-1.360532	3.527877	1.134503
H	3.534030	-1.274409	-2.440370
H	5.454777	-0.437012	-1.168477
H	-1.611343	2.356046	-2.424257
H	-3.411542	2.377685	1.458571
H	-3.523249	1.080219	-3.304433
H	-5.330688	1.106293	0.576165
H	-5.388374	0.440443	-1.807305

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	1.331382
F2	C21	1.339885
F3	C21	1.333487
F4	C21	1.338586
F5	C23	1.329841
O6	N8	1.370629
O6	C13	1.425225
O7	C18	1.213392
N8	C14	1.276104
N9	H37	1.012659
N9	C14	1.376373
N9	C18	1.370113
C10	C13	1.497171
C10	C11	1.497605
C10	C12	1.498087
C10	H30	1.084177
C11	H31	1.083131
C11	C12	1.497251
C11	H32	1.082149
C12	H33	1.083777
C12	H34	1.082499
C13	H36	1.091323
C13	H35	1.093821
C14	C15	1.484652
C15	C17	1.378417
C15	C16	1.395800
C16	C20	1.386703
C16	C21	1.499512
C17	C23	1.382542
C18	C19	1.513021
C19	H39	1.093086
C19	C22	1.507890
C19	H38	1.089335
C20	C24	1.386158
C20	H40	1.080238
C22	C25	1.393759
C22	C26	1.391207
C23	C24	1.375367
C24	H41	1.081515
C25	H42	1.083748
C25	C27	1.386794
C26	C28	1.389584
C26	H43	1.083673
C27	C29	1.389895
C27	H44	1.082257
C28	C29	1.387366
C28	H45	1.082188
C29	H46	1.082200

Solvation input


CPCM Dielectric	-0.03580930Eh
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	-1531.65903292	Eh
Nuclear Repulsion	3003.69084019	Eh
Electronic Energy	-4535.34987311	Eh
One Electron Energy	-8077.87805642	Eh
Two Electron Energy	3542.52818332	Eh
Potential Energy	-3057.45411168	Eh
Kinetic Energy	1525.79507876	Eh
Virial Ratio	2.00384321
Dispersion correction	-0.026195725	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-40.22926	38.86891	-1.36035
y	-2.73983	2.45664	-0.28319
z	5.67986	-5.58440	0.09545
μ [Debye]			3.54020

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1531.65903292	Eh
Final Single Point Energy	-1531.68522864
CPCM Dielectric	-0.0358093	Eh
Nuclear Repulsion	3003.69084019	Eh
Dispersion correction	-0.026195725	Eh

Report data

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