S_36_P_1_36_F_1_P_1_36_F_1_opt_orca

Title:	S_36_P_1_36_F_1_P_1_36_F_1_opt_orca
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/487619
Program:	Orca 5.0.4 - RELEASE
Author:	Mulks, Florian: Barrera, Yoshio
Formula:	H4FP2S
Calculation type:	Geometry optimization
Method:	DFT ( PBEh-3c )

JOB |

Atomic coordinates [Å]

8
S_36_P_1_36_F_1_P_1_36_F_1_opt_orca
P	-1.425314	-0.511517	0.619639
S	-0.141801	0.204400	-1.012203
F	-0.209981	-1.110696	-1.914781
P	1.895410	-0.053877	-0.292244
H	-1.054487	0.604966	1.408863
H	-2.573492	0.126055	0.097599
H	1.962873	1.298654	0.111085
H	1.546692	-0.557985	0.982243

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

MOLECULAR INFO


Multiplicity	1
Charge	1

Bond distances

Atom1	Atom2	Distance
P1	S2	2.196099
P1	H6	1.413272
P1	H5	1.416659
S2	P4	2.176069
S2	F3	1.596488
P4	H7	1.412999
P4	H8	1.414230

Total SCF energy

	Value	Units
Total Energy	-1181.36304407	Eh
Nuclear Repulsion	298.23075816	Eh
Electronic Energy	-1479.59380222	Eh
One Electron Energy	-2215.67723526	Eh
Two Electron Energy	736.08343304	Eh
Potential Energy	-2360.69057769	Eh
Kinetic Energy	1179.32753362	Eh
Virial Ratio	2.00172599

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	-0.38344	0.30100	-0.08244
y	3.17299	-2.20052	0.97247
z	4.43390	-3.23616	1.19774
μ [Debye]			3.92711

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1181.36304407	Eh
Dispersion correction	-0.00404113	Eh
Final Single Point Energy	-1181.35918532	Eh
Nuclear Repulsion	298.23075816	Eh

Report data

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