Fluxametamide_CONF31_octanol

Title:	Fluxametamide_CONF31_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/348393
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_CONF31_octanol
Cl	5.483675	1.475980	-3.094892
Cl	4.967907	3.075254	2.001221
F	3.685266	-1.834156	2.129215
F	2.442260	-3.299753	1.159575
F	4.248657	-2.627364	0.207436
O	1.982456	-1.687491	-0.979510
O	-6.145808	-0.592271	1.612245
O	-9.246805	1.303091	-1.551579
N	0.616688	-1.660349	-1.053939
N	-6.097874	0.304136	-0.465627
N	-7.886418	1.140020	-1.594239
C	2.437976	-1.109925	0.245833
C	1.155534	-0.720901	0.994182
C	3.371899	0.050806	-0.038832
C	0.125099	-1.142490	-0.003502
C	3.212102	-2.231869	0.946008
C	-1.316040	-0.957982	0.156673
C	3.693041	0.936894	0.983294
C	3.931170	0.209833	-1.299784
C	-1.813405	-0.392121	1.326816
C	-2.207062	-1.315097	-0.854569
C	-3.172447	-0.165031	1.523794
C	4.796419	1.268886	-1.522373
C	4.567818	1.977885	0.727300
C	-4.047474	-0.500048	0.484370
C	-3.555112	-1.074058	-0.688611
C	5.132841	2.165319	-0.523174
C	-3.625788	0.446676	2.816533
C	-5.515620	-0.277131	0.620785
C	-7.451417	0.541388	-0.566324
C	-9.686921	1.934744	-2.735317
H	1.099369	0.350759	1.188854
H	1.019518	-1.225227	1.952919
H	3.261783	0.834712	1.970124
H	3.696611	-0.468529	-2.107261
H	-1.131458	-0.105927	2.118081
H	-1.852339	-1.765912	-1.771463
H	-4.235380	-1.355515	-1.482992
H	5.810945	2.985715	-0.712363
H	-4.118329	-0.285184	3.455373
H	-4.325071	1.267644	2.664170
H	-2.773563	0.838877	3.368202
H	-5.515604	0.617859	-1.231184
H	-8.069356	0.196507	0.256587
H	-9.475537	1.333290	-3.623679
H	-9.240328	2.924552	-2.862519
H	-10.765665	2.047040	-2.636983

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	1.728590
Cl2	C24	1.728342
F3	C16	1.334930
F4	C16	1.333658
F5	C16	1.332798
O6	C12	1.429177
O6	N9	1.368064
O7	C29	1.216324
O8	N11	1.370790
O8	C31	1.412063
N9	C15	1.270140
N10	H43	1.011701
N10	C30	1.377863
N10	C29	1.362785
N11	C30	1.266568
C12	C13	1.534934
C12	C16	1.532408
C12	C14	1.516754
C13	H33	1.091797
C13	C15	1.494961
C13	H32	1.090645
C14	C18	1.390333
C14	C19	1.388551
C15	C17	1.461705
C17	C21	1.394296
C17	C20	1.391692
C18	C24	1.383629
C18	H34	1.081785
C19	C23	1.385567
C19	H35	1.080376
C20	C22	1.391893
C20	H36	1.083078
C21	C26	1.379449
C21	H37	1.081553
C22	C25	1.399397
C22	C28	1.500293
C23	C27	1.383897
C24	C27	1.384943
C25	C29	1.491226
C25	C26	1.395633
C26	H38	1.083062
C27	H39	1.081049
C28	H41	1.089128
C28	H42	1.088323
C28	H40	1.089189
C30	H44	1.085345
C31	H45	1.093443
C31	H47	1.089022
C31	H46	1.093319

Solvation input


CPCM Dielectric	-0.03853318Eh
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	-2381.75198724	Eh
Nuclear Repulsion	3233.77069417	Eh
Electronic Energy	-5615.52268141	Eh
One Electron Energy	-9702.57678861	Eh
Two Electron Energy	4087.05410720	Eh
Potential Energy	-4756.48203327	Eh
Kinetic Energy	2374.73004603	Eh
Virial Ratio	2.00295694
Dispersion correction	-0.023052403	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-67.62977	67.31560	-0.31417
y	8.76614	-7.29080	1.47534
z	-1.31087	1.52739	0.21652
μ [Debye]			3.87341

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2381.75198724	Eh
Final Single Point Energy	-2381.77503964
CPCM Dielectric	-0.03853318	Eh
Nuclear Repulsion	3233.77069417	Eh
Dispersion correction	-0.023052403	Eh

Report data

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