S_13_P_1_13_F_1_P_1_13_F_1_sp_orca

Title:	S_13_P_1_13_F_1_P_1_13_F_1_sp_orca
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/487320
Program:	Orca 5.0.4 - RELEASE
Author:	Mulks, Florian: Barrera, Yoshio
Formula:	CH6FN2S
Calculation type:	Single point
Method:	DFT ( DSD-BLYP )

JOB |

Atomic coordinates [Å]

11
S_13_P_1_13_F_1_P_1_13_F_1_sp_orca
N	1.630806	-0.401496	-0.672352
S	0.408328	-0.101838	0.317657
F	0.340650	1.504632	0.335635
N	-0.873836	-0.559776	-0.506495
C	-2.162277	-0.714027	0.186911
H	1.659554	-0.022950	-1.613651
H	2.534385	-0.514458	-0.228160
H	-0.908561	-0.390847	-1.507305
H	-2.726439	0.215392	0.207071
H	-1.995991	-1.063261	1.204043
H	-2.726947	-1.478002	-0.339305

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

MOLECULAR INFO


Multiplicity	1
Charge	1

Bond distances

Atom1	Atom2	Distance
N1	S2	1.601364
N1	H7	1.013174
N1	H6	1.014972
S2	N4	1.591502
S2	F3	1.607995
N4	C5	1.471287
N4	H8	1.015561
C5	H9	1.087430
C5	H10	1.088197
C5	H11	1.086008

Total SCF energy

	Value	Units
Total Energy	-648.10225257	Eh
Nuclear Repulsion	272.07482695	Eh
Electronic Energy	-920.17707952	Eh
One Electron Energy	-1421.45527858	Eh
Two Electron Energy	501.27819907	Eh
Potential Energy	-1295.17060670	Eh
Kinetic Energy	647.06835413	Eh
Virial Ratio	2.00159782
MP2 Energy	-648.64489367	Eh

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	-4.22970	4.48313	0.25343
y	-4.44934	3.71268	-0.73667
z	-2.46308	1.68683	-0.77625
μ [Debye]			2.79535

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-648.10225257	Eh
Dispersion correction	-0.00538447	Eh
Final Single Point Energy	-648.65027814	Eh
Nuclear Repulsion	272.07482695	Eh
MP2 Energy	-648.64489367	Eh

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