fluopimomide_CONF17_water

Title:	fluopimomide_CONF17_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/396809
Program:	Orca 5.0.2 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C15H8ClF7N2O2
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

35
fluopimomide_CONF17_water
Cl	3.915077	2.731195	1.108902
F	-1.210276	-1.203525	0.191965
F	-3.803919	2.690174	0.631238
F	-6.004757	1.255291	0.149347
F	-3.339714	-2.619450	-0.303279
F	5.235177	-2.192328	-2.094827
F	6.228984	-1.765016	-0.236187
F	4.574259	-3.139699	-0.285127
O	-5.949160	-1.294779	-0.316915
O	-1.183696	2.254577	1.801282
N	-0.208170	1.533548	-0.114250
N	1.852332	-0.056254	-0.764068
C	1.102430	2.074234	0.130156
C	2.179478	1.051573	-0.115593
C	-2.422857	0.799268	0.407926
C	-1.208517	1.598159	0.769732
C	3.488001	1.263412	0.311754
C	4.075304	-0.868038	-0.543283
C	-2.375033	-0.559852	0.165418
C	-3.681689	1.385271	0.408573
C	4.451358	0.294117	0.109034
C	-4.769202	-0.722852	-0.095116
C	-4.815986	0.653143	0.155181
C	-3.508760	-1.313024	-0.084902
C	2.763820	-0.990371	-0.976439
C	5.035466	-1.988086	-0.787381
C	-6.098531	-2.698566	-0.523095
H	1.152068	2.425960	1.159307
H	1.284309	2.947801	-0.503649
H	-0.321292	0.971336	-0.944074
H	5.462132	0.452104	0.460055
H	2.427909	-1.871747	-1.510511
H	-7.167303	-2.855588	-0.639605
H	-5.753690	-3.273155	0.335848
H	-5.596761	-3.030896	-1.430870

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	C17	1.724014
F2	C19	1.331044
F3	C20	1.329395
F4	C23	1.332589
F5	C24	1.335295
F6	C26	1.338288
F7	C26	1.333439
F8	C26	1.338351
O9	C22	1.329886
O9	C27	1.426688
O10	C16	1.222946
N11	H30	1.008706
N11	C13	1.438662
N11	C16	1.336523
N12	C25	1.322303
N12	C14	1.324698
C13	H29	1.094490
C13	C14	1.505410
C13	H28	1.088727
C14	C17	1.392743
C15	C20	1.388545
C15	C19	1.381414
C15	C16	1.497916
C17	C21	1.381552
C18	C21	1.384752
C18	C26	1.495327
C18	C25	1.386571
C19	C24	1.383931
C20	C23	1.373626
C21	H31	1.081591
C22	C23	1.399357
C22	C24	1.391805
C25	H32	1.083925
C27	H33	1.086510
C27	H35	1.089161
C27	H34	1.089427

Solvation input


CPCM Dielectric	-0.03661115Eh
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	-1995.66829982	Eh
Nuclear Repulsion	2651.83257014	Eh
Electronic Energy	-4647.50086996	Eh
One Electron Energy	-8025.12684122	Eh
Two Electron Energy	3377.62597126	Eh
Potential Energy	-3985.24502909	Eh
Kinetic Energy	1989.57672927	Eh
Virial Ratio	2.00306174
Dispersion correction	-0.016127041	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-14.89292	15.36939	0.47648
y	-1.15656	-0.34965	-1.50621
z	-2.54911	0.75384	-1.79527
μ [Debye]			6.07841

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1995.66829982	Eh
Final Single Point Energy	-1995.68442686
CPCM Dielectric	-0.03661115	Eh
Nuclear Repulsion	2651.83257014	Eh
Dispersion correction	-0.016127041	Eh

Report data

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