BCF-hydride_gas_sp

Title:	BCF-hydride_gas_sp
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/292174
Program:	Orca 5.0.3 - RELEASE
Author:	Mulks, Florian
Formula:	C18HBF15
Calculation type:	Single point
Method:	DLPNO-CCSD(T)

JOB |

Atomic coordinates [Å]

35
BCF-hydride_gas_sp
F	0.501208	-1.864872	1.238316
C	1.546929	-1.593023	0.451902
C	2.684388	-2.353999	0.655999
F	2.718761	-3.310495	1.587676
C	3.807634	-2.107918	-0.109886
F	4.915596	-2.828984	0.070954
C	3.774985	-1.104000	-1.057281
F	4.862425	-0.856706	-1.793483
C	2.615382	-0.364185	-1.225649
F	2.664500	0.597559	-2.151159
C	1.460849	-0.579750	-0.488864
B	0.112263	0.294902	-0.755287
C	-1.231412	-0.637004	-0.695094
C	-1.499875	-1.494728	-1.752049
F	-0.627707	-1.606134	-2.757786
C	-2.645634	-2.265513	-1.845044
F	-2.863375	-3.051083	-2.903576
C	-3.582377	-2.207459	-0.831450
F	-4.693851	-2.943694	-0.894774
C	-3.354854	-1.381060	0.250465
F	-4.259809	-1.322995	1.231123
C	-2.193802	-0.625887	0.301936
F	-2.036844	0.129625	1.393955
C	-0.016755	1.626649	0.177206
C	-0.935992	2.598580	-0.193961
F	-1.698484	2.410886	-1.275401
C	-1.133461	3.776774	0.501290
F	-2.035802	4.674215	0.095578
C	-0.380085	4.025720	1.633099
F	-0.560140	5.148797	2.330703
C	0.556368	3.096874	2.037334
F	1.287608	3.335009	3.129774
C	0.717961	1.926081	1.311606
F	1.632574	1.071266	1.783596
H	0.173120	0.702693	-1.891535

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	1.334249
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	1.208742
C13	C14	1.387414
C13	C22	1.385780
C14	C16	1.384024
C14	F15	1.335887
C16	C18	1.381387
C16	F17	1.336047
C18	C20	1.380305
C18	F19	1.334701
C20	C22	1.385993
C20	F21	1.335667
C22	F23	1.337139
C24	C25	1.388312
C24	C33	1.384316
C25	C27	1.382212
C25	F26	1.336464
C27	C29	1.382223
C27	F28	1.335748
C29	C31	1.379531
C29	F30	1.334306
C31	C33	1.386921
C31	F32	1.335981
C33	F34	1.337909

Total SCF energy

	Value	Units
Total Energy	-2199.23071779	Eh
Nuclear Repulsion	3871.29858310	Eh
Electronic Energy	-6070.52930090	Eh
One Electron Energy	-10792.81258564	Eh
Two Electron Energy	4722.28328474	Eh
Potential Energy	-4396.56241640	Eh
Kinetic Energy	2197.33169861	Eh
Virial Ratio	2.00086424
DLPNO-CCSD(T) CCSD Energy	-2205.92395796	Eh
DLPNO-CCSD(T) CCSD(T) Energy	-2206.19622789
T1 diagnostic	0.011291269

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge


-1

Dipole moment

	NUC	ELEC	TOTAL
x	0.25669	-0.27430	-0.01761
y	0.82324	-0.91215	-0.08891
z	-2.20936	2.50437	0.29502
μ [Debye]			0.78447

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2199.23071779	Eh
Final Single Point Energy	-2206.19622789
Nuclear Repulsion	3871.2985831	Eh
DLPNO-CCSD(T) CCSD Energy	-2205.92395796	Eh
DLPNO-CCSD(T) CCSD(T) Energy	-2206.19622789

Report data

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