cyflufenamid_CONF213_water

Title:	cyflufenamid_CONF213_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/402189
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_CONF213_water
F	2.613814	0.793867	2.248402
F	0.855395	-2.408656	-1.576506
F	0.230190	-0.403094	-2.031282
F	1.758436	-1.347494	-3.209067
F	5.190437	0.793311	1.520682
O	-1.139003	-1.153023	1.648534
O	1.182720	2.383609	-0.502546
N	0.152893	-1.257581	1.210698
N	-0.201955	0.973703	0.626305
C	-3.066158	-2.231552	2.460084
C	-4.172317	-2.004053	1.474225
C	-4.076754	-3.306861	2.204071
C	-1.673088	-2.437204	1.960993
C	0.571724	-0.162608	0.708292
C	1.970845	-0.169223	0.215684
C	2.344498	-0.667843	-1.033727
C	2.953188	0.311677	1.054402
C	0.086271	2.129478	-0.047376
C	-1.088374	3.080580	-0.148255
C	3.679019	-0.672659	-1.409653
C	1.300112	-1.208033	-1.964634
C	-2.372158	2.383776	-0.512160
C	4.283063	0.310517	0.675522
C	4.654033	-0.180578	-0.555048
C	-3.364664	2.161143	0.437564
C	-2.554464	1.897614	-1.806070
C	-4.517033	1.458711	0.104781
C	-3.704994	1.199980	-2.140405
C	-4.687896	0.974051	-1.183735
H	-3.143881	-1.712406	3.409327
H	-3.918547	-1.989508	0.421023
H	-4.962934	-1.318797	1.750968
H	-3.757193	-4.179471	1.647637
H	-4.798108	-3.516106	2.982693
H	-1.675386	-3.068069	1.066067
H	-1.050163	-2.922892	2.717757
H	-1.152510	0.863833	0.957867
H	-0.830123	3.840397	-0.885167
H	-1.189537	3.586818	0.816248
H	3.984988	-1.055210	-2.372379
H	5.695112	-0.179791	-0.847809
H	-3.234667	2.536619	1.445817
H	-1.789257	2.066338	-2.554789
H	-5.279587	1.290849	0.854192
H	-3.834693	0.828696	-3.148681
H	-5.583377	0.424948	-1.444111

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	1.331660
F2	C21	1.337876
F3	C21	1.340560
F4	C21	1.333463
F5	C23	1.330681
O6	N8	1.368075
O6	C13	1.425482
O7	C18	1.214069
N8	C14	1.275460
N9	C18	1.368480
N9	C14	1.377136
N9	H37	1.012699
C10	H30	1.084719
C10	C13	1.493998
C10	C12	1.497710
C10	C11	1.499087
C11	H32	1.082237
C11	H31	1.083441
C11	C12	1.496368
C12	H34	1.081844
C12	H33	1.083137
C13	H35	1.094938
C13	H36	1.093901
C14	C15	1.483323
C15	C17	1.378300
C15	C16	1.396161
C16	C20	1.386467
C16	C21	1.499712
C17	C23	1.382794
C18	C19	1.514781
C19	H38	1.089520
C19	C22	1.505345
C19	H39	1.093973
C20	C24	1.386775
C20	H40	1.080187
C22	C26	1.394199
C22	C25	1.391621
C23	C24	1.375898
C24	H41	1.081460
C25	C27	1.390003
C25	H42	1.083723
C26	H43	1.083785
C26	C28	1.386432
C27	H44	1.082258
C27	C29	1.387214
C28	H45	1.082263
C28	C29	1.390093
C29	H46	1.082218

Solvation input


CPCM Dielectric	-0.03486767Eh
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	-1531.65982292	Eh
Nuclear Repulsion	2958.30284125	Eh
Electronic Energy	-4489.96266417	Eh
One Electron Energy	-7986.96056185	Eh
Two Electron Energy	3496.99789768	Eh
Potential Energy	-3057.44911917	Eh
Kinetic Energy	1525.78929625	Eh
Virial Ratio	2.00384753
Dispersion correction	-0.024941792	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-44.24133	42.83449	-1.40684
y	-1.73585	1.50871	-0.22715
z	9.27438	-9.15180	0.12257
μ [Debye]			3.63559

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1531.65982292	Eh
Final Single Point Energy	-1531.68476471
CPCM Dielectric	-0.03486767	Eh
Nuclear Repulsion	2958.30284125	Eh
Dispersion correction	-0.024941792	Eh

Report data

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