S_17_P_1_17_F_1_P_1_17_F_1_opt_orca

Title:	S_17_P_1_17_F_1_P_1_17_F_1_opt_orca
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/487367
Program:	Orca 5.0.4 - RELEASE
Author:	Mulks, Florian: Barrera, Yoshio
Formula:	C8H20FN2S
Calculation type:	Geometry optimization
Method:	DFT ( PBEh-3c )

JOB |

Atomic coordinates [Å]

32
S_17_P_1_17_F_1_P_1_17_F_1_opt_orca
N	-1.295347	0.188729	-0.320082
C	-2.649204	-0.104859	0.266947
C	-3.437671	-0.752794	-0.865546
C	-3.299450	1.196618	0.719523
C	-2.497909	-1.076374	1.429358
S	0.024745	0.208814	0.573671
F	0.082495	1.713543	1.197145
N	1.198442	0.179129	-0.507708
C	2.637672	0.008836	-0.104614
C	3.273841	1.379889	0.093832
C	2.713877	-0.820441	1.169928
C	3.291142	-0.734197	-1.263333
H	-1.310350	0.762081	-1.159402
H	-2.974643	-1.682817	-1.193104
H	-3.530987	-0.089175	-1.727244
H	-4.447494	-0.978391	-0.525502
H	-2.733096	1.681527	1.514575
H	-3.406026	1.904059	-0.104351
H	-4.299587	0.996786	1.102572
H	-2.000984	-0.637403	2.297232
H	-1.970403	-1.985767	1.138482
H	-3.490775	-1.372165	1.764683
H	1.061909	0.699784	-1.369859
H	2.817080	1.932139	0.914946
H	4.332514	1.265427	0.324106
H	3.205018	1.989744	-0.808483
H	2.206900	-1.781457	1.071576
H	3.760600	-1.029722	1.384789
H	2.323111	-0.298006	2.046399
H	2.839411	-1.713188	-1.419182
H	4.350150	-0.879292	-1.053687
H	3.225124	-0.171055	-2.196166

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	S6	1.594315
N1	H13	1.016571
N1	C2	1.504568
C2	C3	1.524480
C2	C5	1.522475
C2	C4	1.523643
C3	H15	1.091614
C3	H14	1.089326
C3	H16	1.089159
C4	H17	1.089955
C4	H19	1.089465
C4	H18	1.091146
C5	H21	1.090810
C5	H20	1.092170
C5	H22	1.088907
S6	F7	1.629805
S6	N8	1.596191
N8	C9	1.504283
N8	H23	1.016379
C9	C10	1.524427
C9	C12	1.523729
C9	C11	1.522486
C10	H25	1.089457
C10	H24	1.089880
C10	H26	1.091253
C11	H27	1.090986
C11	H28	1.088849
C11	H29	1.092629
C12	H32	1.091634
C12	H31	1.089267
C12	H30	1.089391

Total SCF energy

	Value	Units
Total Energy	-922.63703735	Eh
Nuclear Repulsion	952.25270759	Eh
Electronic Energy	-1874.88974493	Eh
One Electron Energy	-3137.70525324	Eh
Two Electron Energy	1262.81550831	Eh
Potential Energy	-1840.50579480	Eh
Kinetic Energy	917.86875745	Eh
Virial Ratio	2.00519495

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	-0.24059	0.15817	-0.08241
y	-5.82617	5.69478	-0.13139
z	-3.71547	2.94180	-0.77367
μ [Debye]			2.00563

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-922.63703735	Eh
Dispersion correction	-0.01943964	Eh
Final Single Point Energy	-922.60502099	Eh
Nuclear Repulsion	952.25270759	Eh

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