fluopimomide_CONF69_octanol

Title:	fluopimomide_CONF69_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/396818
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_CONF69_octanol
Cl	1.594231	-0.792619	-2.359252
F	-2.890199	2.371546	-1.150813
F	-1.465519	-1.192087	1.559623
F	-3.974946	-2.120810	1.630085
F	-5.370526	1.498820	-1.048832
F	6.266479	-1.594129	0.022000
F	6.316670	-0.300563	1.744286
F	5.108312	-2.077988	1.764671
O	-5.955598	-0.904263	0.428266
O	-0.136566	1.392119	1.278056
N	-0.150229	1.401407	-0.974549
N	3.028876	1.666908	0.376272
C	1.154947	2.004614	-1.105712
C	2.273431	1.145391	-0.577088
C	-2.092623	0.614886	0.189689
C	-0.702116	1.171850	0.221991
C	2.539287	-0.130199	-1.076650
C	4.365570	-0.295238	0.429972
C	-3.126715	1.252350	-0.469006
C	-2.416217	-0.523693	0.914885
C	3.591666	-0.864527	-0.571227
C	-4.748314	-0.363770	0.285601
C	-3.702277	-1.010313	0.948171
C	-4.429146	0.790953	-0.421346
C	4.044982	0.977728	0.871015
C	5.517311	-1.062798	0.995217
C	-6.938929	-0.789196	-0.600138
H	1.188602	2.960932	-0.582575
H	1.312204	2.209618	-2.165219
H	-0.639818	1.130934	-1.812311
H	3.803184	-1.852305	-0.961129
H	4.618976	1.469511	1.646288
H	-7.641461	-1.600901	-0.426128
H	-6.504961	-0.911538	-1.593220
H	-7.477441	0.155541	-0.538471

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	1.725398
F2	C19	1.331691
F3	C20	1.329009
F4	C23	1.331375
F5	C24	1.334545
F6	C26	1.338177
F7	C26	1.334572
F8	C26	1.337890
O9	C22	1.330421
O9	C27	1.427514
O10	C16	1.218047
N11	C13	1.443796
N11	H30	1.007322
N11	C16	1.337529
N12	C25	1.323711
N12	C14	1.323470
C13	H29	1.090556
C13	H28	1.090573
C13	C14	1.506225
C14	C17	1.395483
C15	C19	1.381878
C15	C16	1.498253
C15	C20	1.388159
C17	C21	1.379200
C18	C26	1.495044
C18	C21	1.387594
C18	C25	1.384824
C19	C24	1.382565
C20	C23	1.375448
C21	H31	1.082806
C22	C24	1.391053
C22	C23	1.396857
C25	H32	1.082759
C27	H34	1.090646
C27	H33	1.087518
C27	H35	1.089186

Solvation input


CPCM Dielectric	-0.03500862Eh
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	-1995.67463049	Eh
Nuclear Repulsion	2696.87710059	Eh
Electronic Energy	-4692.55173108	Eh
One Electron Energy	-8115.70336568	Eh
Two Electron Energy	3423.15163460	Eh
Potential Energy	-3985.27815470	Eh
Kinetic Energy	1989.60352421	Eh
Virial Ratio	2.00305142
Dispersion correction	-0.016993680	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-16.54556	15.08162	-1.46394
y	7.59146	-7.73522	-0.14376
z	-7.02518	4.02689	-2.99828
μ [Debye]			8.48881

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1995.67463049	Eh
Final Single Point Energy	-1995.69162417
CPCM Dielectric	-0.03500862	Eh
Nuclear Repulsion	2696.87710059	Eh
Dispersion correction	-0.016993680	Eh

Report data

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