cyflufenamid_CONF363_octanol

Title:	cyflufenamid_CONF363_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/402284
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_CONF363_octanol
F	1.979722	1.298493	1.852887
F	1.112355	-3.211390	-0.981112
F	-0.373245	-1.712018	-1.401254
F	1.142390	-2.162033	-2.851925
F	4.257943	1.935006	0.604698
O	-0.845607	-1.929672	2.413384
O	-0.291045	1.510044	-0.772517
N	0.283737	-1.717025	1.676327
N	-0.800221	0.271283	1.060012
C	-1.024656	-4.311213	1.964365
C	-1.753133	-5.555034	2.370515
C	-2.406868	-4.570465	1.451575
C	-0.815557	-3.234280	2.984179
C	0.242876	-0.629797	1.017900
C	1.462736	-0.313670	0.233470
C	1.818694	-0.963678	-0.948233
C	2.308227	0.656998	0.731599
C	-0.996928	1.312657	0.190117
C	-2.168955	2.194217	0.564581
C	3.008298	-0.642275	-1.587048
C	0.923202	-2.011017	-1.543259
C	-2.473487	3.214567	-0.489923
C	3.485222	0.984150	0.085981
C	3.846811	0.333129	-1.071942
C	-3.505985	3.010193	-1.399181
C	-1.704295	4.370634	-0.596370
C	-3.766090	3.940152	-2.397166
C	-1.959771	5.300776	-1.592873
C	-2.991110	5.086572	-2.498659
H	-0.214079	-4.439380	1.255690
H	-2.118009	-5.622319	3.388564
H	-1.413237	-6.496615	1.959172
H	-3.216569	-3.967908	1.845804
H	-2.520085	-4.838494	0.409009
H	0.125724	-3.375943	3.523930
H	-1.625487	-3.234414	3.716364
H	-1.496007	0.125869	1.779864
H	-1.920574	2.679293	1.514448
H	-3.040594	1.565968	0.766319
H	3.300139	-1.138262	-2.501559
H	4.771512	0.589528	-1.571502
H	-4.112777	2.115106	-1.328431
H	-0.898736	4.546178	0.107093
H	-4.574325	3.766895	-3.096212
H	-1.352187	6.193970	-1.664131
H	-3.191290	5.811871	-3.276844

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	1.332936
F2	C21	1.338911
F3	C21	1.338036
F4	C21	1.335461
F5	C23	1.330523
O6	C13	1.424329
O6	N8	1.365243
O7	C18	1.209916
N8	C14	1.271716
N9	C14	1.379047
N9	C18	1.371084
N9	H37	1.011657
C10	C11	1.497574
C10	C12	1.496889
C10	H30	1.084289
C10	C13	1.497841
C11	H31	1.083552
C11	H32	1.082269
C11	C12	1.497063
C12	H33	1.083562
C12	H34	1.082405
C13	H35	1.094262
C13	H36	1.091825
C14	C15	1.484360
C15	C17	1.380284
C15	C16	1.394861
C16	C20	1.387999
C16	C21	1.500960
C17	C23	1.381727
C18	C19	1.513611
C19	H38	1.095098
C19	C22	1.498610
C19	H39	1.093229
C20	C24	1.385587
C20	H40	1.080511
C22	C25	1.390889
C22	C26	1.392652
C23	C24	1.376721
C24	H41	1.081838
C25	H42	1.083689
C25	C27	1.388687
C26	H43	1.083790
C26	C28	1.386885
C27	H44	1.082556
C27	C29	1.387506
C28	H45	1.082604
C28	C29	1.389241
C29	H46	1.082452

Solvation input


CPCM Dielectric	-0.03442655Eh
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	-1531.67214512	Eh
Nuclear Repulsion	2881.72023971	Eh
Electronic Energy	-4413.39238483	Eh
One Electron Energy	-7834.15397342	Eh
Two Electron Energy	3420.76158859	Eh
Potential Energy	-3057.46632011	Eh
Kinetic Energy	1525.79417498	Eh
Virial Ratio	2.00385240
Dispersion correction	-0.022125271	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-29.67995	28.93477	-0.74518
y	-1.59697	1.46572	-0.13125
z	9.33925	-8.41525	0.92400
μ [Debye]			3.03561

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1531.67214512	Eh
Final Single Point Energy	-1531.69427039
CPCM Dielectric	-0.03442655	Eh
Nuclear Repulsion	2881.72023971	Eh
Dispersion correction	-0.022125271	Eh

Report data

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