S_10_P_1_10_O_P_1_10_O_sp_orca

Title:	S_10_P_1_10_O_P_1_10_O_sp_orca
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/487290
Program:	Orca 5.0.4 - RELEASE
Author:	Mulks, Florian: Barrera, Yoshio
Formula:	C6H5FOS
Calculation type:	Single point
Method:	DFT ( DSD-BLYP )

JOB |

Atomic coordinates [Å]

14
S_10_P_1_10_O_P_1_10_O_sp_orca
F	1.758369	-0.915723	1.129010
S	1.641745	-0.028410	-0.245137
C	-0.144926	-0.018903	-0.214406
C	-0.812745	-1.182751	-0.564310
C	-2.197145	-1.201111	-0.530321
C	-2.894059	-0.061010	-0.153757
C	-2.212450	1.100942	0.180225
C	-0.826555	1.130205	0.149060
O	2.074730	1.333830	0.058190
H	-0.262561	-2.069338	-0.856581
H	-2.731436	-2.103627	-0.794065
H	-3.975297	-0.078401	-0.123655
H	-2.761938	1.986433	0.470008
H	-0.280670	2.028607	0.405602

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

MOLECULAR INFO


Multiplicity	1
Charge	0

Bond distances

Atom1	Atom2	Distance
F1	S2	1.639880
S2	C3	1.786961
S2	O9	1.461226
C3	C4	1.386707
C3	C8	1.384621
C4	H10	1.083587
C4	C5	1.384939
C5	C6	1.388279
C5	H11	1.081463
C6	C7	1.387900
C6	H12	1.081797
C7	H13	1.081668
C7	C8	1.386554
C8	H14	1.082095

Total SCF energy

	Value	Units
Total Energy	-803.59850163	Eh
Nuclear Repulsion	515.02069166	Eh
Electronic Energy	-1318.61919329	Eh
One Electron Energy	-2126.28221856	Eh
Two Electron Energy	807.66302527	Eh
Potential Energy	-1605.81051526	Eh
Kinetic Energy	802.21201362	Eh
Virial Ratio	2.00172833
MP2 Energy	-804.45211787	Eh

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-11.03862	9.53963	-1.49899
y	0.64729	-1.20687	-0.55958
z	-1.88125	1.32430	-0.55695
μ [Debye]			4.30630

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-803.59850163	Eh
Dispersion correction	-0.01146159	Eh
Final Single Point Energy	-804.46357946	Eh
Nuclear Repulsion	515.02069166	Eh
MP2 Energy	-804.45211787	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License