BCF-hydride_gas_hess

Title:	BCF-hydride_gas_hess
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/292175
Program:	Orca 5.0.3 - RELEASE
Author:	Mulks, Florian
Formula:	C18HBF15
Calculation type:	Single point
Method:	DFT ( PBEh-3c )

JOB |

Atomic coordinates [Å]

35
BCF-hydride_gas_hess
F	0.493140	-1.891042	1.308026
C	1.538861	-1.619193	0.521612
C	2.676320	-2.380169	0.725709
F	2.710693	-3.336665	1.657386
C	3.799566	-2.134088	-0.040176
F	4.907527	-2.855153	0.140664
C	3.766917	-1.130170	-0.987570
F	4.854357	-0.882876	-1.723772
C	2.607314	-0.390355	-1.155938
F	2.656432	0.571389	-2.081448
C	1.452781	-0.605920	-0.419154
B	0.104195	0.268732	-0.685576
C	-1.239480	-0.663174	-0.625383
C	-1.507944	-1.520897	-1.682339
F	-0.635775	-1.632304	-2.688075
C	-2.653702	-2.291682	-1.775334
F	-2.871443	-3.077252	-2.833865
C	-3.590446	-2.233629	-0.761739
F	-4.701919	-2.969864	-0.825064
C	-3.362923	-1.407230	0.320176
F	-4.267878	-1.349165	1.300834
C	-2.201871	-0.652057	0.371646
F	-2.044913	0.103455	1.463666
C	-0.024823	1.600479	0.246917
C	-0.944061	2.572411	-0.124250
F	-1.706552	2.384717	-1.205691
C	-1.141530	3.750605	0.571000
F	-2.043870	4.648045	0.165288
C	-0.388154	3.999551	1.702809
F	-0.568208	5.122628	2.400414
C	0.548300	3.070704	2.107045
F	1.279540	3.308839	3.199485
C	0.709893	1.899911	1.381316
F	1.624506	1.045096	1.853306
H	0.165052	0.676523	-1.821825

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

MOLECULAR INFO


Multiplicity	1
Charge	-1

Bond distances

Atom1	Atom2	Distance
F1	C2	1.336369
C2	C11	1.385342
C2	C3	1.383674
C3	C5	1.381600
C3	F4	1.335698
C5	C7	1.380751
C5	F6	1.334247
C7	C9	1.385768
C7	F8	1.336291
C9	C11	1.386458
C9	F10	1.335639
C11	B12	1.629319
B12	C13	1.636317
B12	C24	1.630871
B12	H35	1.208743
C13	C14	1.387414
C13	C22	1.385780
C14	C16	1.384023
C14	F15	1.335887
C16	C18	1.381389
C16	F17	1.336046
C18	C20	1.380305
C18	F19	1.334700
C20	C22	1.385993
C20	F21	1.335667
C22	F23	1.337139
C24	C25	1.388314
C24	C33	1.384315
C25	C27	1.382211
C25	F26	1.336464
C27	C29	1.382223
C27	F28	1.335746
C29	C31	1.379532
C29	F30	1.334307
C31	C33	1.386921
C31	F32	1.335981
C33	F34	1.337909

Total SCF energy

	Value	Units
Total Energy	-2204.67590896	Eh
Nuclear Repulsion	3871.29858247	Eh
Electronic Energy	-6075.97449143	Eh
One Electron Energy	-10795.02407089	Eh
Two Electron Energy	4719.04957946	Eh
Potential Energy	-4396.18562257	Eh
Kinetic Energy	2191.50971361	Eh
Virial Ratio	2.00600782
Dispersion correction	-0.028166201	Eh

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge


-1

Dipole moment

	NUC	ELEC	TOTAL
x	0.25669	-0.28207	-0.02538
y	0.82324	-0.94035	-0.11711
z	-2.20936	2.52153	0.31218
μ [Debye]			0.84994

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2204.67590896	Eh
Final Single Point Energy	-2204.62212733
Nuclear Repulsion	3871.29858247	Eh
Zero point vibrational energy	0.16113371	Eh
Dispersion correction	-0.028166201	Eh


Total enthalpy	-2204.43244858	Eh
Final Gibbs free energy	-2204.51511763	Eh

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