cyflufenamid_CONF1_octanol

Title:	cyflufenamid_CONF1_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/402359
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_CONF1_octanol
F	2.619255	1.208944	2.038398
F	0.007984	-0.857883	-1.700403
F	1.517981	-1.745182	-2.939914
F	0.850944	-2.766474	-1.173892
F	5.173115	1.017629	1.241965
O	-1.146886	-0.825834	1.989362
O	1.163611	2.318980	-0.716421
N	0.103951	-1.040318	1.472186
N	-0.215115	1.114812	0.633908
C	-2.225193	-2.791330	1.053617
C	-3.514854	-3.552271	1.088348
C	-3.414079	-2.286696	0.295754
C	-1.788158	-2.060207	2.286496
C	0.524989	-0.030070	0.820849
C	1.898812	-0.142219	0.270837
C	2.218517	-0.871538	-0.874004
C	2.916205	0.484983	0.960514
C	0.088311	2.175538	-0.177571
C	-1.039484	3.178390	-0.319129
C	3.541680	-0.974956	-1.282522
C	1.147827	-1.559051	-1.670609
C	-2.394334	2.536611	-0.444790
C	4.229923	0.388197	0.546257
C	4.551822	-0.347838	-0.572288
C	-3.331182	2.616466	0.580410
C	-2.705985	1.799729	-1.587040
C	-4.557855	1.972381	0.468858
C	-3.928688	1.158017	-1.700526
C	-4.858781	1.241632	-0.670667
H	-1.424351	-3.226171	0.465419
H	-4.090846	-3.532225	2.006012
H	-3.563837	-4.493202	0.555704
H	-3.921562	-1.406625	0.673520
H	-3.395010	-2.357013	-0.784436
H	-1.129203	-2.678070	2.904099
H	-2.651131	-1.780023	2.894019
H	-1.145821	1.086465	1.031015
H	-0.813419	3.793831	-1.190414
H	-1.006819	3.838566	0.552949
H	3.808482	-1.541078	-2.163479
H	5.582782	-0.424892	-0.890884
H	-3.099961	3.182938	1.475046
H	-1.984227	1.727698	-2.392973
H	-5.276428	2.042164	1.275496
H	-4.156792	0.588582	-2.592515
H	-5.812720	0.737698	-0.758238

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	1.331966
F2	C21	1.338569
F3	C21	1.335213
F4	C21	1.338932
F5	C23	1.330340
O6	C13	1.422391
O6	N8	1.370426
O7	C18	1.211282
N8	C14	1.273622
N9	C14	1.376029
N9	C18	1.369564
N9	H37	1.012280
C10	C13	1.498510
C10	C11	1.497819
C10	C12	1.497485
C10	H30	1.084625
C11	H31	1.083640
C11	C12	1.496677
C11	H32	1.082340
C12	H34	1.082644
C12	H33	1.083869
C13	H35	1.094262
C13	H36	1.091929
C14	C15	1.484076
C15	C16	1.394553
C15	C17	1.379900
C16	C20	1.388648
C16	C21	1.501210
C17	C23	1.380881
C18	C19	1.515807
C19	H39	1.094267
C19	H38	1.090418
C19	C22	1.504423
C20	H40	1.080631
C20	C24	1.384953
C22	C25	1.391077
C22	C26	1.394581
C23	C24	1.377138
C24	H41	1.081813
C25	H42	1.083848
C25	C27	1.389970
C26	C28	1.385524
C26	H43	1.084274
C27	H44	1.082535
C27	C29	1.386747
C28	H45	1.082558
C28	C29	1.390206
C29	H46	1.082413

Solvation input


CPCM Dielectric	-0.02885677Eh
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	-1531.67078795	Eh
Nuclear Repulsion	2988.15399089	Eh
Electronic Energy	-4519.82477885	Eh
One Electron Energy	-8046.48895725	Eh
Two Electron Energy	3526.66417841	Eh
Potential Energy	-3057.46391405	Eh
Kinetic Energy	1525.79312609	Eh
Virial Ratio	2.00385220
Dispersion correction	-0.025870132	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-41.55416	40.21945	-1.33471
y	-1.12224	0.98475	-0.13749
z	5.42343	-5.39201	0.03142
μ [Debye]			3.41146

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1531.67078795	Eh
Final Single Point Energy	-1531.69665809
CPCM Dielectric	-0.02885677	Eh
Nuclear Repulsion	2988.15399089	Eh
Dispersion correction	-0.025870132	Eh

Report data

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