cyflufenamid_CONF25_octanol

Title:	cyflufenamid_CONF25_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/402313
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_CONF25_octanol
F	2.472325	1.204014	1.997734
F	-0.032762	-1.034840	-1.726952
F	1.533996	-1.833410	-2.957513
F	0.913098	-2.896732	-1.199548
F	5.046115	1.000201	1.300591
O	-1.268409	-0.745134	1.936363
O	1.116324	2.228658	-0.876922
N	-0.041251	-1.032433	1.400231
N	-0.270063	1.130460	0.553979
C	-2.787388	-2.388496	1.010462
C	-2.180646	-3.376135	0.063330
C	-3.280828	-3.802551	0.983829
C	-2.024151	-1.918392	2.209401
C	0.423086	-0.043426	0.744452
C	1.810047	-0.185121	0.235012
C	2.172138	-0.939373	-0.880014
C	2.804315	0.458461	0.944959
C	0.066031	2.166991	-0.275957
C	-0.987297	3.253179	-0.354186
C	3.509336	-1.044463	-1.241369
C	1.143341	-1.671513	-1.690034
C	-2.394553	2.725010	-0.410864
C	4.131718	0.356942	0.579987
C	4.493824	-0.397909	-0.513176
C	-3.273197	2.897117	0.653763
C	-2.821909	2.007981	-1.528149
C	-4.554443	2.360255	0.607554
C	-4.098576	1.471426	-1.576012
C	-4.968568	1.644439	-0.505521
H	-3.450569	-1.645030	0.578126
H	-1.182631	-3.734605	0.279097
H	-2.402992	-3.272822	-0.991224
H	-3.024154	-4.446955	1.816702
H	-4.262876	-3.986751	0.567874
H	-1.370426	-2.704954	2.599786
H	-2.707618	-1.625056	3.008995
H	-1.187637	1.159396	0.980059
H	-0.758809	3.860310	-1.230645
H	-0.857948	3.897404	0.520892
H	3.809767	-1.628441	-2.099748
H	5.534522	-0.477549	-0.797421
H	-2.953038	3.451666	1.528177
H	-2.147992	1.865444	-2.365463
H	-5.226949	2.501369	1.443943
H	-4.416267	0.915626	-2.449030
H	-5.965264	1.223851	-0.542110

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	1.332067
F2	C21	1.337884
F3	C21	1.336161
F4	C21	1.339683
F5	C23	1.330103
O6	C13	1.422051
O6	N8	1.369633
O7	C18	1.211642
N8	C14	1.274280
N9	C14	1.376497
N9	C18	1.369726
N9	H37	1.012089
C10	C13	1.496991
C10	C12	1.497913
C10	C11	1.496872
C10	H30	1.086032
C11	H31	1.082169
C11	C12	1.496512
C11	H32	1.082680
C12	H34	1.082297
C12	H33	1.083889
C13	H35	1.094731
C13	H36	1.092027
C14	C15	1.484341
C15	C16	1.394019
C15	C17	1.380866
C16	C20	1.389144
C16	C21	1.500195
C17	C23	1.380402
C18	C19	1.515066
C19	H38	1.090411
C19	H39	1.094312
C19	C22	1.504176
C20	H40	1.080788
C20	C24	1.384743
C22	C25	1.391067
C22	C26	1.394665
C23	C24	1.376926
C24	H41	1.081753
C25	H42	1.083802
C25	C27	1.389945
C26	C28	1.385663
C26	H43	1.084240
C27	H44	1.082462
C27	C29	1.386661
C28	H45	1.082590
C28	C29	1.390241
C29	H46	1.082421

Solvation input


CPCM Dielectric	-0.02884326Eh
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	-1531.66973078	Eh
Nuclear Repulsion	2974.83626784	Eh
Electronic Energy	-4506.50599862	Eh
One Electron Energy	-8019.88617254	Eh
Two Electron Energy	3513.38017392	Eh
Potential Energy	-3057.46182128	Eh
Kinetic Energy	1525.79209050	Eh
Virial Ratio	2.00385219
Dispersion correction	-0.025147167	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-39.62995	38.30088	-1.32907
y	-0.91995	0.97705	0.05710
z	5.45902	-5.29962	0.15941
μ [Debye]			3.40554

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1531.66973078	Eh
Final Single Point Energy	-1531.69487795
CPCM Dielectric	-0.02884326	Eh
Nuclear Repulsion	2974.83626784	Eh
Dispersion correction	-0.025147167	Eh

Report data

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