cyflufenamid_CONF7_octanol

Title:	cyflufenamid_CONF7_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/402238
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_octanol
F	2.780541	0.992481	2.127888
F	-0.115973	-0.426337	-1.713133
F	1.239281	-1.440258	-3.034105
F	0.507753	-2.439655	-1.281205
F	5.267963	0.752287	1.154924
O	-1.014223	-0.929684	2.188580
O	1.062805	2.437109	-0.436770
N	0.183862	-1.101740	1.546405
N	-0.196738	1.112510	0.916605
C	-2.165511	-2.839618	1.223452
C	-3.428552	-3.638253	1.320366
C	-3.429770	-2.318621	0.613024
C	-1.626977	-2.184584	2.459069
C	0.552689	-0.041732	0.942870
C	1.879022	-0.116753	0.276288
C	2.092245	-0.724007	-0.961891
C	2.968199	0.383757	0.958733
C	0.029183	2.232216	0.159571
C	-1.155053	3.177332	0.136896
C	3.378416	-0.837141	-1.470129
C	0.932554	-1.258588	-1.747940
C	-2.377537	2.480525	-0.405585
C	4.248523	0.267194	0.451550
C	4.462735	-0.346316	-0.761385
C	-2.421287	2.108173	-1.748010
C	-3.443607	2.141864	0.421712
C	-3.505972	1.405510	-2.249976
C	-4.532644	1.439183	-0.080363
C	-4.564129	1.064927	-1.415764
H	-1.413328	-3.211203	0.536023
H	-3.918706	-3.698200	2.285007
H	-3.504485	-4.542380	0.729658
H	-3.923027	-1.482676	1.095730
H	-3.507008	-2.314083	-0.467021
H	-0.917899	-2.836476	2.978115
H	-2.435611	-1.949711	3.154370
H	-1.095030	1.038696	1.377603
H	-0.886138	4.037309	-0.476777
H	-1.340477	3.541011	1.151620
H	3.559025	-1.308003	-2.425823
H	5.467858	-0.435921	-1.151778
H	-1.598944	2.368350	-2.404779
H	-3.424370	2.426126	1.467613
H	-3.523759	1.119591	-3.293981
H	-5.355407	1.183251	0.575148
H	-5.409663	0.513354	-1.806934

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	1.331422
F2	C21	1.339127
F3	C21	1.334656
F4	C21	1.339110
F5	C23	1.330153
O6	N8	1.370182
O6	C13	1.422465
O7	C18	1.210776
N8	C14	1.274325
N9	H37	1.012372
N9	C14	1.376447
N9	C18	1.370358
C10	C13	1.498612
C10	C11	1.497492
C10	C12	1.497468
C10	H30	1.084626
C11	H31	1.083687
C11	H32	1.082658
C11	C12	1.497252
C12	H33	1.084026
C12	H34	1.082813
C13	H36	1.092015
C13	H35	1.094150
C14	C15	1.486311
C15	C17	1.379329
C15	C16	1.395460
C16	C20	1.387567
C16	C21	1.499511
C17	C23	1.382046
C18	C19	1.515313
C19	H39	1.093759
C19	C22	1.508076
C19	H38	1.090170
C20	C24	1.385271
C20	H40	1.080593
C22	C25	1.393795
C22	C26	1.391264
C23	C24	1.376042
C24	H41	1.081993
C25	H42	1.084106
C25	C27	1.386451
C26	C28	1.389907
C26	H43	1.084013
C27	C29	1.389821
C27	H44	1.082595
C28	C29	1.387211
C28	H45	1.082652
C29	H46	1.082670

Solvation input


CPCM Dielectric	-0.02997255Eh
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	-1531.67029068	Eh
Nuclear Repulsion	2996.91699679	Eh
Electronic Energy	-4528.58728747	Eh
One Electron Energy	-8064.14597829	Eh
Two Electron Energy	3535.55869082	Eh
Potential Energy	-3057.45210804	Eh
Kinetic Energy	1525.78181736	Eh
Virial Ratio	2.00385932
Dispersion correction	-0.025864538	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-40.29406	38.99669	-1.29737
y	-2.77845	2.52474	-0.25371
z	5.94503	-5.85540	0.08964
μ [Debye]			3.36783

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1531.67029068	Eh
Final Single Point Energy	-1531.69615522
CPCM Dielectric	-0.02997255	Eh
Nuclear Repulsion	2996.91699679	Eh
Dispersion correction	-0.025864538	Eh

Report data

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