BCF_gas_hess

Title:	BCF_gas_hess
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/292173
Program:	Orca 5.0.3 - RELEASE
Author:	Mulks, Florian
Formula:	C18BF15
Calculation type:	Single point Minimum
Method:	DFT ( PBEh-3c )

JOB |

Atomic coordinates [Å]

34
BCF_gas_hess
F	-1.789577	0.061510	2.078239
C	-1.868273	-1.011152	1.295264
C	-2.779860	-1.992073	1.633302
F	-3.554798	-1.863349	2.699818
C	-2.870987	-3.123665	0.841326
F	-3.749264	-4.063832	1.138269
C	-2.044366	-3.275471	-0.260598
F	-2.140113	-4.363952	-1.009685
C	-1.129548	-2.283699	-0.554357
F	-0.357098	-2.437158	-1.625947
C	-1.015898	-1.130361	0.207477
B	0.027730	-0.014621	-0.110776
C	1.519824	-0.372826	-0.366008
C	2.137475	-1.446784	0.271261
F	1.445379	-2.217064	1.101743
C	3.479455	-1.735134	0.111746
F	4.042128	-2.749423	0.752063
C	4.242127	-0.943323	-0.729858
F	5.524061	-1.204295	-0.897120
C	3.666501	0.126049	-1.396947
F	4.407740	0.876641	-2.198217
C	2.326677	0.394169	-1.203216
F	1.803441	1.417555	-1.867373
C	-0.457442	1.467630	-0.093464
C	-1.680886	1.835649	-0.640013
F	-2.412789	0.934401	-1.286954
C	-2.167982	3.126119	-0.569246
F	-3.337389	3.445940	-1.103407
C	-1.418083	4.092759	0.078984
F	-1.872454	5.329149	0.162215
C	-0.193058	3.768326	0.638092
F	0.511770	4.697200	1.266936
C	0.268839	2.471109	0.535232
F	1.436717	2.183878	1.101624

Atom		x	y	z	BASIS SET
Atom		x	y	z	TYPE	(Primitive) / [Contracted]

MOLECULAR INFO


Multiplicity	1
Charge	0

Bond distances

Atom1	Atom2	Distance
F1	C2	1.330356
C2	C11	1.387096
C2	C3	1.381111
C3	C5	1.384208
C3	F4	1.324596
C5	C7	1.385851
C5	F6	1.320401
C7	C9	1.380869
C7	F8	1.324798
C9	C11	1.386902
C9	F10	1.329862
C11	B12	1.560551
B12	C24	1.559731
B12	C13	1.555570
C13	C14	1.393194
C13	C22	1.392914
C14	C16	1.381847
C14	F15	1.327414
C16	C18	1.384533
C16	F17	1.324911
C18	C20	1.385608
C18	F19	1.318877
C20	C22	1.380054
C20	F21	1.324710
C22	F23	1.327479
C24	C25	1.389593
C24	C33	1.389141
C25	C27	1.381153
C25	F26	1.329083
C27	C29	1.384537
C27	F28	1.324812
C29	C31	1.385115
C29	F30	1.319864
C31	C33	1.380833
C31	F32	1.324777
C33	F34	1.329376

Total SCF energy

	Value	Units
Total Energy	-2203.96440846	Eh
Nuclear Repulsion	3855.07274325	Eh
Electronic Energy	-6059.03715171	Eh
One Electron Energy	-10728.32504750	Eh
Two Electron Energy	4669.28789579	Eh
Potential Energy	-4394.80841252	Eh
Kinetic Energy	2190.84400406	Eh
Virial Ratio	2.00598874
Dispersion correction	-0.027485015	Eh

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	0.00877	0.14815	0.15692
y	-0.02277	0.03134	0.00856
z	-0.13914	0.08319	-0.05595
μ [Debye]			0.42401

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2203.96440846	Eh
Final Single Point Energy	-2203.91501545
Nuclear Repulsion	3855.07274325	Eh
Zero point vibrational energy	0.1530118	Eh
Dispersion correction	-0.027485015	Eh


Total enthalpy	-2203.73187601	Eh
Final Gibbs free energy	-2203.81861627	Eh

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