TMSF_gas_sp

Title:	TMSF_gas_sp
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/292116
Program:	Orca 5.0.3 - RELEASE
Author:	Mulks, Florian
Formula:	C3H9FSi
Calculation type:	Single point
Method:	DLPNO-CCSD(T)

JOB |

Atomic coordinates [Å]

14
TMSF_gas_sp
C	1.665756	0.187635	-0.857838
Si	-0.007439	0.000432	-0.041620
C	-1.122060	1.448909	-0.446122
C	-0.808869	-1.620091	-0.525763
F	0.229467	-0.014245	1.570834
H	1.569321	0.223245	-1.944665
H	2.168929	1.104634	-0.549016
H	2.328156	-0.645679	-0.620255
H	-1.319225	1.501077	-1.518747
H	-0.674809	2.400199	-0.154926
H	-2.087931	1.374183	0.054855
H	-0.196861	-2.478389	-0.246355
H	-1.786833	-1.748971	-0.060105
H	-0.958808	-1.669910	-1.606182

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

MOLECULAR INFO


Multiplicity	1
Charge	0

Bond distances

Atom1	Atom2	Distance
C1	Si2	1.871053
C1	H6	1.091678
C1	H8	1.090702
C1	H7	1.090615
Si2	C3	1.871921
Si2	C4	1.871571
Si2	F5	1.629831
C3	H9	1.091842
C3	H10	1.090771
C3	H11	1.090628
C4	H14	1.091911
C4	H13	1.090808
C4	H12	1.090549

Total SCF energy

	Value	Units
Total Energy	-507.42361008	Eh
Nuclear Repulsion	249.54082864	Eh
Electronic Energy	-756.96443872	Eh
One Electron Energy	-1196.51448935	Eh
Two Electron Energy	439.55005063	Eh
Potential Energy	-1014.57731194	Eh
Kinetic Energy	507.15370186	Eh
Virial Ratio	2.00053220
DLPNO-CCSD(T) CCSD Energy	-508.40284314	Eh
DLPNO-CCSD(T) CCSD(T) Energy	-508.43682763
T1 diagnostic	0.009567932

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-1.11100	0.99459	-0.11640
y	0.06983	-0.06291	0.00692
z	-7.68749	6.91487	-0.77262
μ [Debye]			1.98608

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-507.42361008	Eh
Final Single Point Energy	-508.43682763
Nuclear Repulsion	249.54082864	Eh
DLPNO-CCSD(T) CCSD Energy	-508.40284314	Eh
DLPNO-CCSD(T) CCSD(T) Energy	-508.43682763

Report data

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