fluopimomide_CONF7_octanol

Title:	fluopimomide_CONF7_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/396817
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_CONF7_octanol
Cl	3.892345	2.868334	-0.942917
F	-3.826629	2.120322	-1.553744
F	-1.201927	-0.784782	1.043648
F	-3.367233	-2.256069	1.556900
F	-5.965915	0.680707	-1.072967
F	5.880952	-2.338864	-0.114289
F	6.033635	-1.228825	1.718860
F	4.621149	-2.843307	1.553195
O	-5.713765	-1.681705	0.624372
O	-1.319868	2.800371	-0.253037
N	-0.186364	1.006375	-1.046006
N	1.892951	-0.463947	-0.292571
C	1.095201	1.642800	-1.183379
C	2.195834	0.778021	-0.625809
C	-2.436937	0.714641	-0.290739
C	-1.259055	1.613633	-0.525323
C	3.500212	1.253574	-0.482137
C	4.132312	-0.865797	0.383549
C	-3.686129	1.049202	-0.779022
C	-2.363162	-0.421439	0.503250
C	4.482222	0.430600	0.030003
C	-4.738495	-0.849307	0.278538
C	-3.476573	-1.178616	0.780954
C	-4.813391	0.288541	-0.522650
C	2.821573	-1.269944	0.196359
C	5.166032	-1.819589	0.892215
C	-7.088902	-1.417993	0.359793
H	1.071682	2.601966	-0.666553
H	1.309534	1.863132	-2.234802
H	-0.232409	0.022349	-1.262980
H	5.493327	0.798971	0.149002
H	2.496368	-2.272514	0.445039
H	-7.314149	-1.458755	-0.705468
H	-7.411525	-0.465777	0.781174
H	-7.631650	-2.217708	0.857763

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	1.724394
F2	C19	1.329373
F3	C20	1.331358
F4	C23	1.332273
F5	C24	1.336022
F6	C26	1.339331
F7	C26	1.336068
F8	C26	1.334837
O9	C22	1.328021
O9	C27	1.424973
O10	C16	1.219092
N11	H30	1.008715
N11	C13	1.437469
N11	C16	1.338110
N12	C25	1.323262
N12	C14	1.321087
C13	H28	1.089799
C13	H29	1.095434
C13	C14	1.506692
C14	C17	1.395777
C15	C20	1.387998
C15	C19	1.382328
C15	C16	1.500207
C17	C21	1.379825
C18	C21	1.388552
C18	C25	1.384345
C18	C26	1.495673
C19	C24	1.383854
C20	C23	1.374817
C21	H31	1.082678
C22	C23	1.397610
C22	C24	1.393632
C25	H32	1.082934
C27	H34	1.090121
C27	H33	1.089577
C27	H35	1.087241

Solvation input


CPCM Dielectric	-0.02991242Eh
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	-1995.67580370	Eh
Nuclear Repulsion	2645.84000338	Eh
Electronic Energy	-4641.51580707	Eh
One Electron Energy	-8013.29013635	Eh
Two Electron Energy	3371.77432927	Eh
Potential Energy	-3985.25003448	Eh
Kinetic Energy	1989.57423078	Eh
Virial Ratio	2.00306677
Dispersion correction	-0.016141648	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-18.79624	18.51684	-0.27941
y	1.27264	-2.51161	-1.23897
z	-4.11246	3.25706	-0.85540
μ [Debye]			3.89222

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1995.6758037	Eh
Final Single Point Energy	-1995.69194535
CPCM Dielectric	-0.02991242	Eh
Nuclear Repulsion	2645.84000338	Eh
Dispersion correction	-0.016141648	Eh

Report data

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