Fluxametamide_CONF42_water

Title:	Fluxametamide_CONF42_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/348381
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_CONF42_water
Cl	5.365917	1.592979	-3.055821
Cl	4.832952	3.115406	2.059953
F	3.749188	-1.825403	2.174864
F	2.570704	-3.345028	1.207538
F	4.352787	-2.602669	0.259665
O	2.061496	-1.767415	-0.941490
O	-6.147576	-0.874948	1.414145
O	-9.122125	1.500997	-1.545167
N	0.695970	-1.738706	-1.061693
N	-6.024392	0.292711	-0.523539
N	-7.761925	1.315844	-1.581007
C	2.477604	-1.164861	0.285433
C	1.171929	-0.836237	1.021548
C	3.354990	0.040991	0.005764
C	0.173784	-1.232337	-0.015924
C	3.296658	-2.247443	0.992923
C	-1.270705	-1.053730	0.107719
C	3.644219	0.931570	1.034011
C	3.893855	0.238184	-1.258398
C	-1.808990	-0.604204	1.309838
C	-2.123603	-1.305008	-0.966267
C	-3.175280	-0.401136	1.480335
C	4.706265	1.338617	-1.478534
C	4.468199	2.013466	0.779672
C	-4.011634	-0.637381	0.383712
C	-3.477950	-1.085268	-0.824764
C	5.011831	2.239468	-0.473881
C	-3.678087	0.084926	2.807593
C	-5.483564	-0.433629	0.491724
C	-7.368418	0.578566	-0.623606
C	-9.517313	2.361566	-2.595286
H	1.088126	0.221338	1.271722
H	1.023109	-1.393722	1.948564
H	3.225990	0.801728	2.023164
H	3.684015	-0.442791	-2.070071
H	-1.155992	-0.397247	2.148547
H	-1.736069	-1.654545	-1.912905
H	-4.128271	-1.279374	-1.668175
H	5.649689	3.091811	-0.660722
H	-2.850967	0.448907	3.414248
H	-4.166226	-0.712274	3.367492
H	-4.395197	0.898441	2.704941
H	-5.412919	0.676293	-1.232598
H	-8.018983	0.150048	0.130707
H	-10.597346	2.466075	-2.511077
H	-9.279511	1.944859	-3.576667
H	-9.060111	3.349912	-2.507521

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	1.728489
Cl2	C24	1.728131
F3	C16	1.334124
F4	C16	1.333327
F5	C16	1.333890
O6	C12	1.428831
O6	N9	1.371107
O7	C29	1.219235
O8	N11	1.373212
O8	C31	1.414038
N9	C15	1.273861
N10	H43	1.011830
N10	C30	1.377727
N10	C29	1.360450
N11	C30	1.270844
C12	C13	1.534486
C12	C16	1.530809
C12	C14	1.517267
C13	H33	1.091923
C13	C15	1.493163
C13	H32	1.089988
C14	C18	1.390711
C14	C19	1.388296
C15	C17	1.460732
C17	C21	1.394282
C17	C20	1.391731
C18	C24	1.383521
C18	H34	1.081757
C19	C23	1.385432
C19	H35	1.080080
C20	C22	1.391781
C20	H36	1.082899
C21	C26	1.379335
C21	H37	1.080964
C22	C28	1.500228
C22	C25	1.399243
C23	C27	1.383557
C24	C27	1.384922
C25	C29	1.489886
C25	C26	1.394932
C26	H38	1.082560
C27	H39	1.080861
C28	H41	1.089630
C28	H42	1.089308
C28	H40	1.088412
C30	H44	1.084366
C31	H46	1.092384
C31	H45	1.088340
C31	H47	1.092504

Solvation input


CPCM Dielectric	-0.04653170Eh
Parameters:
Epsilon	78.3550
Refrac	1.3328
Epsilon function type	CPCM
Radii (Å):
Cl	2.3800
F	1.7300
O	1.5200
N	1.8900
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-2381.74103732	Eh
Nuclear Repulsion	3236.81713455	Eh
Electronic Energy	-5618.55817187	Eh
One Electron Energy	-9708.63806846	Eh
Two Electron Energy	4090.07989659	Eh
Potential Energy	-4756.45459186	Eh
Kinetic Energy	2374.71355454	Eh
Virial Ratio	2.00295930
Dispersion correction	-0.023083288	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-67.25467	66.92041	-0.33427
y	8.66484	-6.95313	1.71171
z	-1.31286	1.66889	0.35603
μ [Debye]			4.52443

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2381.74103732	Eh
Final Single Point Energy	-2381.76412061
CPCM Dielectric	-0.0465317	Eh
Nuclear Repulsion	3236.81713455	Eh
Dispersion correction	-0.023083288	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License