BCF_gas_sp

Title:	BCF_gas_sp
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/292172
Program:	Orca 5.0.3 - RELEASE
Author:	Mulks, Florian
Formula:	C18BF15
Calculation type:	Single point
Method:	DLPNO-CCSD(T)

JOB |

Atomic coordinates [Å]

34
BCF_gas_sp
F	-1.788936	0.060834	2.073709
C	-1.867632	-1.011829	1.290734
C	-2.779219	-1.992749	1.628772
F	-3.554157	-1.864025	2.695288
C	-2.870346	-3.124341	0.836796
F	-3.748622	-4.064508	1.133739
C	-2.043725	-3.276148	-0.265128
F	-2.139471	-4.364628	-1.014215
C	-1.128907	-2.284375	-0.558888
F	-0.356456	-2.437834	-1.630477
C	-1.015257	-1.131037	0.202947
B	0.028372	-0.015297	-0.115306
C	1.520466	-0.373502	-0.370539
C	2.138117	-1.447460	0.266731
F	1.446021	-2.217740	1.097213
C	3.480097	-1.735810	0.107216
F	4.042770	-2.750099	0.747533
C	4.242769	-0.943999	-0.734388
F	5.524703	-1.204972	-0.901650
C	3.667142	0.125373	-1.401477
F	4.408382	0.875965	-2.202747
C	2.327318	0.393493	-1.207746
F	1.804083	1.416879	-1.871903
C	-0.456800	1.466954	-0.097994
C	-1.680245	1.834973	-0.644543
F	-2.412147	0.933724	-1.291484
C	-2.167341	3.125443	-0.573776
F	-3.336747	3.445264	-1.107937
C	-1.417442	4.092083	0.074454
F	-1.871812	5.328473	0.157685
C	-0.192416	3.767650	0.633562
F	0.512412	4.696524	1.262406
C	0.269480	2.470433	0.530702
F	1.437358	2.183202	1.097094

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	1.330357
C2	C11	1.387096
C2	C3	1.381110
C3	C5	1.384208
C3	F4	1.324596
C5	C7	1.385851
C5	F6	1.320401
C7	C9	1.380870
C7	F8	1.324797
C9	C11	1.386902
C9	F10	1.329862
C11	B12	1.560552
B12	C24	1.559731
B12	C13	1.555570
C13	C14	1.393195
C13	C22	1.392913
C14	C16	1.381847
C14	F15	1.327414
C16	C18	1.384533
C16	F17	1.324911
C18	C20	1.385608
C18	F19	1.318878
C20	C22	1.380054
C20	F21	1.324711
C22	F23	1.327478
C24	C25	1.389594
C24	C33	1.389141
C25	C27	1.381153
C25	F26	1.329084
C27	C29	1.384537
C27	F28	1.324811
C29	C31	1.385116
C29	F30	1.319864
C31	C33	1.380833
C31	F32	1.324777
C33	F34	1.329376

Total SCF energy

	Value	Units
Total Energy	-2198.57405667	Eh
Nuclear Repulsion	3855.07274294	Eh
Electronic Energy	-6053.64679962	Eh
One Electron Energy	-10726.68074929	Eh
Two Electron Energy	4673.03394968	Eh
Potential Energy	-4395.23368895	Eh
Kinetic Energy	2196.65963227	Eh
Virial Ratio	2.00087152
DLPNO-CCSD(T) CCSD Energy	-2205.20877804	Eh
DLPNO-CCSD(T) CCSD(T) Energy	-2205.47841032
T1 diagnostic	0.011475756

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	0.00877	0.14164	0.15041
y	-0.02277	0.02553	0.00276
z	-0.13914	0.06031	-0.07883
μ [Debye]			0.43170

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2198.57405667	Eh
Final Single Point Energy	-2205.47841033
Nuclear Repulsion	3855.07274294	Eh
DLPNO-CCSD(T) CCSD Energy	-2205.20877804	Eh
DLPNO-CCSD(T) CCSD(T) Energy	-2205.47841032

Report data

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