S_4_P_1_4_O_P_1_4_O_opt_orca

Title:	S_4_P_1_4_O_P_1_4_O_opt_orca
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/487709
Program:	Orca 5.0.4 - RELEASE
Author:	Mulks, Florian: Barrera, Yoshio
Formula:	C6H6OS
Calculation type:	Geometry optimization
Method:	DFT ( PBEh-3c )

JOB |

Atomic coordinates [Å]

14
S_4_P_1_4_O_P_1_4_O_opt_orca
S	2.527741	-0.031940	-0.722794
C	0.789721	-0.057290	-0.251111
C	0.099326	-1.259458	-0.270734
C	-1.248720	-1.268689	0.048623
C	-1.895772	-0.080469	0.361169
C	-1.195737	1.116796	0.355244
C	0.156891	1.136736	0.042621
O	2.989622	1.384707	-0.773379
H	2.910726	-0.572371	0.484116
H	0.602858	-2.182662	-0.534018
H	-1.796671	-2.201345	0.042492
H	-2.950492	-0.089296	0.601532
H	-1.705147	2.041611	0.591750
H	0.715454	2.063769	0.024390

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

MOLECULAR INFO


Multiplicity	1
Charge	0

Bond distances

Atom1	Atom2	Distance
S1	O8	1.490900
S1	C2	1.801067
S1	H9	1.376726
C2	C7	1.382914
C2	C3	1.386448
C3	C4	1.385389
C3	H10	1.084052
C4	H11	1.081728
C4	C5	1.388607
C5	H12	1.081798
C5	C6	1.386913
C6	C7	1.388428
C6	H13	1.081996
C7	H14	1.082458

Total SCF energy

	Value	Units
Total Energy	-704.48501524	Eh
Nuclear Repulsion	412.05874165	Eh
Electronic Energy	-1116.54375689	Eh
One Electron Energy	-1782.38833505	Eh
Two Electron Energy	665.84457816	Eh
Potential Energy	-1406.14483287	Eh
Kinetic Energy	701.65981762	Eh
Virial Ratio	2.00402645

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-5.98916	4.99124	-0.99792
y	-1.53848	0.45194	-1.08653
z	2.51973	-2.02342	0.49631
μ [Debye]			3.95633

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-704.48501524	Eh
Dispersion correction	-0.00833611	Eh
Final Single Point Energy	-704.47235021	Eh
Nuclear Repulsion	412.05874165	Eh

Report data

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