S_28_R_1_28_R_1_28_opt_orca

Title:	S_28_R_1_28_R_1_28_opt_orca
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/487520
Program:	Orca 5.0.4 - RELEASE
Author:	Mulks, Florian: Barrera, Yoshio
Formula:	C4H4F2N2S
Calculation type:	Geometry optimization
Method:	DFT ( PBEh-3c )

JOB |

Atomic coordinates [Å]

13
S_28_R_1_28_R_1_28_opt_orca
F	2.967402	-1.115886	-0.379166
N	2.622485	-0.035125	0.339518
F	3.732668	0.692731	0.442199
S	1.573698	0.983207	-0.709296
N	0.144472	0.287862	-0.226227
C	-0.177047	-0.752640	0.480632
C	-1.638294	-0.779686	0.540152
C	-2.166872	0.297125	-0.197781
C	-1.114515	0.987100	-0.679085
H	0.511412	-1.458865	0.927160
H	-2.202971	-1.532765	1.084004
H	-3.212199	0.537883	-0.342417
H	-1.040238	1.889159	-1.279693

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

MOLECULAR INFO


Multiplicity	1
Charge	2

Bond distances

Atom1	Atom2	Distance
F1	N2	1.342952
N2	F3	1.331474
N2	S4	1.799157
S4	N5	1.661189
N5	C6	1.298333
N5	C9	1.509656
C6	H10	1.082643
C6	C7	1.462709
C7	H11	1.087089
C7	C8	1.408354
C8	H12	1.082401
C8	C9	1.347284
C9	H13	1.086258

Total SCF energy

	Value	Units
Total Energy	-859.75988419	Eh
Nuclear Repulsion	535.41880507	Eh
Electronic Energy	-1395.17868927	Eh
One Electron Energy	-2217.10331950	Eh
Two Electron Energy	821.92463024	Eh
Potential Energy	-1716.21316422	Eh
Kinetic Energy	856.45328002	Eh
Virial Ratio	2.00386081

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge


2

Dipole moment

	NUC	ELEC	TOTAL
x	-13.68564	9.33351	-4.35214
y	-0.45887	0.43970	-0.01917
z	0.55127	-0.52760	0.02367
μ [Debye]			11.06252

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-859.75988419	Eh
Dispersion correction	-0.00701461	Eh
Final Single Point Energy	-859.74167334	Eh
Nuclear Repulsion	535.41880507	Eh

Report data

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