cyflufenamid_CONF6_octanol

Title:	cyflufenamid_CONF6_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/402240
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_CONF6_octanol
F	2.733491	1.110141	2.069985
F	-0.067411	-0.509445	-1.733232
F	1.314252	-1.558186	-2.998314
F	0.546159	-2.511449	-1.237143
F	5.242473	0.881376	1.137428
O	-1.037585	-0.931638	2.135983
O	1.073639	2.403459	-0.513050
N	0.172107	-1.096523	1.517519
N	-0.199084	1.114197	0.863709
C	-2.183025	-2.849767	1.178729
C	-3.464622	-3.620610	1.271948
C	-3.431704	-2.307015	0.554872
C	-1.638736	-2.193788	2.409880
C	0.547899	-0.039728	0.913071
C	1.885290	-0.117992	0.271638
C	2.124685	-0.780542	-0.933090
C	2.954004	0.441113	0.940507
C	0.040421	2.221842	0.092101
C	-1.123137	3.190790	0.065964
C	3.420474	-0.899197	-1.414886
C	0.980820	-1.343532	-1.723978
C	-2.382644	2.506266	-0.400632
C	4.243643	0.327166	0.454867
C	4.485795	-0.352112	-0.717570
C	-2.479372	2.052603	-1.715393
C	-3.434574	2.258279	0.475401
C	-3.601453	1.357830	-2.139876
C	-4.560274	1.562136	0.051426
C	-4.643716	1.105439	-1.255627
H	-1.439378	-3.246953	0.497143
H	-3.964752	-3.664927	2.232177
H	-3.551964	-4.526169	0.685131
H	-3.909412	-1.457050	1.028471
H	-3.501152	-2.308216	-0.525637
H	-0.916871	-2.839816	2.919139
H	-2.442105	-1.968112	3.114446
H	-1.101177	1.059498	1.319699
H	-0.852970	4.017080	-0.591162
H	-1.262793	3.601349	1.069864
H	3.626107	-1.413709	-2.342680
H	5.497139	-0.444650	-1.090937
H	-1.670306	2.242014	-2.411558
H	-3.373258	2.609349	1.499148
H	-3.661715	1.008832	-3.162876
H	-5.369173	1.374829	0.746222
H	-5.516499	0.557008	-1.586268

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	1.331144
F2	C21	1.339617
F3	C21	1.334611
F4	C21	1.337897
F5	C23	1.330676
O6	N8	1.368590
O6	C13	1.424579
O7	C18	1.211087
N8	C14	1.274124
N9	H37	1.012270
N9	C14	1.375487
N9	C18	1.370992
C10	C13	1.497428
C10	C11	1.498459
C10	C12	1.497657
C10	H30	1.084125
C11	H31	1.083575
C11	C12	1.496935
C11	H32	1.082599
C12	H33	1.083947
C12	H34	1.082739
C13	H36	1.092128
C13	H35	1.094434
C14	C15	1.485320
C15	C17	1.379179
C15	C16	1.395583
C16	C20	1.387543
C16	C21	1.500296
C17	C23	1.382750
C18	C19	1.514401
C19	H39	1.093562
C19	C22	1.507529
C19	H38	1.089752
C20	C24	1.385807
C20	H40	1.080652
C22	C25	1.394189
C22	C26	1.391218
C23	C24	1.376468
C24	H41	1.082027
C25	H42	1.084025
C25	C27	1.386348
C26	C28	1.389809
C26	H43	1.084005
C27	H44	1.082571
C27	C29	1.389932
C28	H45	1.082656
C28	C29	1.387055
C29	H46	1.082520

Solvation input


CPCM Dielectric	-0.02976242Eh
Parameters:
Epsilon	9.8629
Refrac	1.4295
Epsilon function type	CPCM
Radii (Å):
F	1.7300
O	1.6280
N	1.8900
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-1531.67022315	Eh
Nuclear Repulsion	2994.30237941	Eh
Electronic Energy	-4525.97260257	Eh
One Electron Energy	-8058.94044017	Eh
Two Electron Energy	3532.96783760	Eh
Potential Energy	-3057.45409256	Eh
Kinetic Energy	1525.78386941	Eh
Virial Ratio	2.00385792
Dispersion correction	-0.025788972	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-40.52933	39.23466	-1.29467
y	-2.63139	2.38079	-0.25060
z	6.03840	-5.90057	0.13782
μ [Debye]			3.37012

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1531.67022315	Eh
Final Single Point Energy	-1531.69601213
CPCM Dielectric	-0.02976242	Eh
Nuclear Repulsion	2994.30237941	Eh
Dispersion correction	-0.025788972	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License