fluopimomide_CONF9_octanol

Title:	fluopimomide_CONF9_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/273895
Program:	Orca 5.0.2 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C15H8ClF7N2O2
Calculation type:	Single point
Method:

JOB |

Atomic coordinates [Å]

35
fluopimomide_CONF9_octanol
Cl	3.833838	3.032525	-0.376203
F	-2.811959	1.244080	-2.114480
F	-2.277792	0.102275	2.406635
F	-4.550539	-1.295152	2.309873
F	-5.056068	-0.097946	-2.235450
F	5.518550	-2.085698	1.551726
F	5.031585	-3.094281	-0.281471
F	6.493196	-1.513075	-0.274533
O	-6.012782	-1.457432	0.170430
O	-1.187499	2.508857	0.993870
N	-0.226495	1.157647	-0.555438
N	1.934361	-0.420644	-0.325714
C	1.045650	1.821825	-0.611835
C	2.193650	0.874258	-0.386744
C	-2.464384	0.710069	0.144278
C	-1.226999	1.552561	0.240316
C	3.502770	1.343083	-0.273242
C	4.241764	-0.897143	-0.014417
C	-3.212844	0.616357	-1.010375
C	-2.958492	0.060800	1.265022
C	4.540947	0.456296	-0.078887
C	-4.893141	-0.752328	0.051812
C	-4.126108	-0.660711	1.218737
C	-4.402116	-0.090576	-1.070552
C	2.918879	-1.287651	-0.145047
C	5.322472	-1.900068	0.240658
C	-6.816057	-1.827104	-0.946656
H	1.061642	2.611539	0.139210
H	1.174624	2.315174	-1.581034
H	-0.325683	0.294081	-1.068332
H	5.555202	0.821131	0.017541
H	2.630209	-2.331000	-0.105406
H	-7.304202	-0.965780	-1.401503
H	-7.582423	-2.482432	-0.540225
H	-6.246695	-2.380191	-1.693740

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	1.724651
F2	C19	1.331838
F3	C20	1.329794
F4	C23	1.331629
F5	C24	1.335925
F6	C26	1.338583
F7	C26	1.335432
F8	C26	1.336331
O9	C27	1.424707
O9	C22	1.328472
O10	C16	1.218157
N11	C13	1.436198
N11	C16	1.337980
N11	H30	1.009279
N12	C25	1.324242
N12	C14	1.322016
C13	C14	1.505474
C13	H29	1.095159
C13	H28	1.089942
C14	C17	1.395161
C15	C16	1.500046
C15	C20	1.386276
C15	C19	1.379202
C17	C21	1.379122
C18	C26	1.496279
C18	C21	1.387611
C18	C25	1.385491
C19	C24	1.384826
C20	C23	1.373334
C21	H31	1.082181
C22	C23	1.399445
C22	C24	1.392380
C25	H32	1.083272
C27	H35	1.090052
C27	H33	1.089518
C27	H34	1.087179

Solvation input


CPCM Dielectric	-0.03033447Eh
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	-1995.67618313	Eh
Nuclear Repulsion	2626.59514556	Eh
Electronic Energy	-4622.27132870	Eh
One Electron Energy	-7974.59935402	Eh
Two Electron Energy	3352.32802533	Eh
Potential Energy	-3985.25889499	Eh
Kinetic Energy	1989.58271186	Eh
Virial Ratio	2.00306269
Dispersion correction	-0.015778547	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-17.77102	17.71184	-0.05918
y	0.21060	-1.40612	-1.19551
z	-6.59572	4.45392	-2.14181
μ [Debye]			6.23652

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1995.67618313	Eh
CPCM Dielectric	-0.03033447	Eh
Nuclear Repulsion	2626.59514556	Eh
Dispersion correction	-0.015778547	Eh

Report data

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