S_2_R_1_2_R_1_2_opt_orca

Title:	S_2_R_1_2_R_1_2_opt_orca
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/487544
Program:	Orca 5.0.4 - RELEASE
Author:	Mulks, Florian: Barrera, Yoshio
Formula:	CH4S
Calculation type:	Geometry optimization
Method:	DFT ( PBEh-3c )

JOB |

Atomic coordinates [Å]

6
S_2_R_1_2_R_1_2_opt_orca
S	1.127990	-0.527215	0.365515
C	-0.331560	0.070991	-0.058436
H	1.937961	0.451219	-0.159081
H	-0.499941	1.003289	-0.607133
H	-1.146624	-0.185813	0.769381
H	-1.087826	-0.812470	-0.310146

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

MOLECULAR INFO


Multiplicity	1
Charge	2

Bond distances

Atom1	Atom2	Distance
S1	C2	1.633362
S1	H3	1.374259
C2	H5	1.189773
C2	H4	1.094806
C2	H6	1.189874

Total SCF energy

	Value	Units
Total Energy	-437.12731738	Eh
Nuclear Repulsion	59.11045265	Eh
Electronic Energy	-496.23777003	Eh
One Electron Energy	-704.55521900	Eh
Two Electron Energy	208.31744897	Eh
Potential Energy	-873.56031184	Eh
Kinetic Energy	436.43299446	Eh
Virial Ratio	2.00159090

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge


2

Dipole moment

	NUC	ELEC	TOTAL
x	-3.20890	1.88690	-1.32200
y	1.65013	-1.15570	0.49444
z	-1.12744	0.77015	-0.35729
μ [Debye]			3.70075

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-437.12731738	Eh
Dispersion correction	-0.0015767	Eh
Final Single Point Energy	-437.1215305	Eh
Nuclear Repulsion	59.11045265	Eh

Report data

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