Fluxametamide_CONF48_octanol

Title:	Fluxametamide_CONF48_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/348389
Program:	Orca 5.0.2 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C20H16Cl2F3N3O3
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

47
Fluxametamide_CONF48_octanol
Cl	5.110298	3.564111	-0.833197
Cl	5.776383	-1.323978	-2.940969
F	3.606382	0.347323	2.866168
F	2.289531	-1.321157	3.203150
F	4.165352	-1.615178	2.187858
O	1.990707	-1.800139	0.547400
O	-6.007953	0.972756	1.632745
O	-9.335391	0.601845	-1.821083
N	0.625495	-1.828216	0.461165
N	-6.157746	0.171148	-0.477134
N	-8.007164	0.265262	-1.798953
C	2.449521	-0.517500	0.981651
C	1.172746	0.318957	1.138159
C	3.454420	0.036978	-0.008334
C	0.138646	-0.698594	0.777553
C	3.137066	-0.778969	2.326531
C	-1.301294	-0.446992	0.754741
C	4.077193	-0.806870	-0.919057
C	3.775051	1.389540	0.022084
C	-2.199382	-1.440552	0.366587
C	-1.792798	0.799211	1.131387
C	-3.568528	-1.215715	0.314498
C	4.712165	1.882468	-0.869456
C	5.006830	-0.277845	-1.799704
C	-4.041806	0.054450	0.677013
C	-3.154603	1.035982	1.105566
C	5.342426	1.064930	-1.792601
C	-4.472427	-2.343069	-0.096692
C	-5.486668	0.429203	0.677123
C	-7.491495	0.467332	-0.660117
C	-9.851801	0.415244	-3.122118
H	1.143104	1.165312	0.450313
H	1.016925	0.721645	2.140696
H	3.842548	-1.860871	-0.958478
H	3.295983	2.063527	0.719955
H	-1.825737	-2.421667	0.100444
H	-1.126286	1.589734	1.449871
H	-3.528129	2.006461	1.405597
H	6.069685	1.463528	-2.486343
H	-4.741845	-2.285244	-1.153569
H	-5.398332	-2.367850	0.477132
H	-3.971913	-3.299647	0.048086
H	-5.654635	-0.201230	-1.271613
H	-8.024708	0.862408	0.198501
H	-9.346657	1.047060	-3.857732
H	-10.901544	0.701532	-3.076826
H	-9.784829	-0.627728	-3.443460

Atom		x	y	z	BASIS SET
Atom		x	y	z	TYPE	(Primitive) / [Contracted]

MOLECULAR INFO


Multiplicity	1
Charge	0

Bond distances

Atom1	Atom2	Distance
Cl1	C23	1.728510
Cl2	C24	1.728899
F3	C16	1.334166
F4	C16	1.334445
F5	C16	1.332609
O6	C12	1.429772
O6	N9	1.368221
O7	C29	1.216717
O8	N11	1.370389
O8	C31	1.412158
N9	C15	1.270106
N10	H43	1.011426
N10	C30	1.378439
N10	C29	1.359870
N11	C30	1.266370
C12	C14	1.515697
C12	C16	1.532901
C12	C13	1.534376
C13	H32	1.091021
C13	H33	1.091567
C13	C15	1.494928
C14	C19	1.390379
C14	C18	1.389008
C15	C17	1.461934
C17	C20	1.394413
C17	C21	1.391568
C18	C24	1.385508
C18	H34	1.080523
C19	C23	1.384198
C19	H35	1.082030
C20	C22	1.388462
C20	H36	1.083065
C21	C26	1.382476
C21	H37	1.081941
C22	C25	1.403114
C22	C28	1.502344
C23	C27	1.384844
C24	C27	1.384095
C25	C29	1.492671
C25	C26	1.390752
C26	H38	1.082298
C27	H39	1.081233
C28	H42	1.089273
C28	H40	1.092208
C28	H41	1.089582
C30	H44	1.085185
C31	H45	1.093385
C31	H46	1.089024
C31	H47	1.093406

Solvation input


CPCM Dielectric	-0.03949614Eh
Parameters:
Epsilon	9.8629
Refrac	1.4295
Epsilon function type	CPCM
Radii (Å):
Cl	2.3800
F	1.7300
O	1.6280
N	1.8900
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-2381.75121940	Eh
Nuclear Repulsion	3229.06165546	Eh
Electronic Energy	-5610.81287486	Eh
One Electron Energy	-9693.17807642	Eh
Two Electron Energy	4082.36520157	Eh
Potential Energy	-4756.47638956	Eh
Kinetic Energy	2374.72517016	Eh
Virial Ratio	2.00295868
Dispersion correction	-0.023224578	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-70.18327	69.67987	-0.50340
y	-1.93397	2.70592	0.77195
z	-11.39869	10.14004	-1.25865
μ [Debye]			3.96516

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2381.7512194	Eh
Final Single Point Energy	-2381.77444397
CPCM Dielectric	-0.03949614	Eh
Nuclear Repulsion	3229.06165546	Eh
Dispersion correction	-0.023224578	Eh

Report data

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