cyflufenamid_CONF370_octanol

Title:	cyflufenamid_CONF370_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/402278
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_CONF370_octanol
F	2.429575	0.966625	2.089840
F	-0.597363	-0.987766	-1.447105
F	0.776426	-1.677023	-2.945591
F	0.524442	-2.793370	-1.130159
F	4.731380	1.352590	0.777819
O	-0.763731	-1.783791	2.544367
O	0.122745	2.038244	-0.163768
N	0.347080	-1.602550	1.772095
N	-0.706745	0.404402	1.180273
C	-1.049832	-4.152448	2.064164
C	-1.756206	-5.399612	2.497971
C	-2.464254	-4.398541	1.639341
C	-0.764081	-3.099832	3.090414
C	0.330045	-0.502660	1.132927
C	1.536628	-0.251009	0.301620
C	1.700571	-0.757867	-0.988812
C	2.573079	0.461650	0.866047
C	-0.790065	1.584229	0.491203
C	-2.123206	2.287184	0.627557
C	2.886881	-0.542620	-1.675071
C	0.602756	-1.553704	-1.629346
C	-2.489109	3.013615	-0.635475
C	3.756772	0.669618	0.182149
C	3.920855	0.171683	-1.090253
C	-2.830621	2.290921	-1.777295
C	-2.479616	4.401762	-0.697839
C	-3.154432	2.943973	-2.956254
C	-2.808679	5.059727	-1.877063
C	-3.144325	4.332752	-3.009410
H	-0.286713	-4.275226	1.302955
H	-2.054367	-5.482495	3.536875
H	-1.447768	-6.336022	2.050364
H	-3.243431	-3.799005	2.095936
H	-2.647757	-4.650512	0.602532
H	0.190920	-3.284381	3.591492
H	-1.544479	-3.084011	3.854024
H	-1.519912	0.117069	1.708046
H	-2.033130	2.991604	1.460066
H	-2.907508	1.579724	0.906086
H	3.030759	-0.928620	-2.674130
H	4.847914	0.338641	-1.622828
H	-2.840873	1.207048	-1.744663
H	-2.213699	4.976142	0.181723
H	-3.416210	2.369078	-3.835482
H	-2.799811	6.141858	-1.909696
H	-3.399370	4.843706	-3.929189

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	1.331639
F2	C21	1.339322
F3	C21	1.333368
F4	C21	1.338691
F5	C23	1.330840
O6	C13	1.424827
O6	N8	1.364974
O7	C18	1.211750
N8	C14	1.272236
N9	C18	1.368850
N9	C14	1.378382
N9	H37	1.011111
C10	C11	1.497522
C10	C12	1.497206
C10	H30	1.084834
C10	C13	1.497612
C11	H32	1.082751
C11	H31	1.084016
C11	C12	1.496904
C12	H34	1.082652
C12	H33	1.083992
C13	H35	1.094150
C13	H36	1.091958
C14	C15	1.486688
C15	C17	1.378656
C15	C16	1.396065
C16	C20	1.387305
C16	C21	1.499613
C17	C23	1.382786
C18	C19	1.513276
C19	H38	1.094254
C19	C22	1.502277
C19	H39	1.092340
C20	C24	1.386125
C20	H40	1.080655
C22	C26	1.389580
C22	C25	1.393797
C23	C24	1.376179
C24	H41	1.082104
C25	C27	1.386101
C25	H42	1.084413
C26	C28	1.389881
C26	H43	1.083630
C27	C29	1.389833
C27	H44	1.082624
C28	H45	1.082659
C28	C29	1.386853
C29	H46	1.082643

Solvation input


CPCM Dielectric	-0.03393140Eh
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	-1531.67119005	Eh
Nuclear Repulsion	2897.11987553	Eh
Electronic Energy	-4428.79106557	Eh
One Electron Energy	-7864.73802036	Eh
Two Electron Energy	3435.94695479	Eh
Potential Energy	-3057.45998802	Eh
Kinetic Energy	1525.78879797	Eh
Virial Ratio	2.00385531
Dispersion correction	-0.022492265	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-30.27442	29.19554	-1.07887
y	-3.89530	3.34946	-0.54584
z	7.92680	-7.53435	0.39245
μ [Debye]			3.23111

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1531.67119005	Eh
Final Single Point Energy	-1531.69368231
CPCM Dielectric	-0.0339314	Eh
Nuclear Repulsion	2897.11987553	Eh
Dispersion correction	-0.022492265	Eh

Report data

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