S_19_P_1_19_F_1_P_1_19_F_1_sp_orca

Title:	S_19_P_1_19_F_1_P_1_19_F_1_sp_orca
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/487392
Program:	Orca 5.0.4 - RELEASE
Author:	Mulks, Florian: Barrera, Yoshio
Formula:	C2H8FN2S
Calculation type:	Single point
Method:	DFT ( DSD-BLYP )

JOB |

Atomic coordinates [Å]

14
S_19_P_1_19_F_1_P_1_19_F_1_sp_orca
N	2.149907	-0.309180	-0.289620
S	0.671525	0.274669	-0.486696
F	0.542592	1.372440	0.686690
N	-0.273935	-0.923735	-0.043910
C	-1.726480	-0.853829	-0.336469
C	-2.538749	-0.234168	0.780553
H	2.451938	-0.721786	0.586854
H	2.878801	0.151041	-0.821632
H	0.002779	-1.508462	0.739927
H	-2.028927	-1.880800	-0.534995
H	-1.847798	-0.309590	-1.274614
H	-2.428704	-0.785555	1.714160
H	-2.268463	0.805498	0.959809
H	-3.593972	-0.259312	0.513319

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	H8	1.012979
N1	H7	1.014728
N1	S2	1.601665
S2	N4	1.589379
S2	F3	1.612005
N4	H9	1.016305
N4	C5	1.483363
C5	H11	1.091343
C5	H10	1.088832
C5	C6	1.513770
C6	H13	1.089079
C6	H14	1.088826
C6	H12	1.089844

Total SCF energy

	Value	Units
Total Energy	-687.29420070	Eh
Nuclear Repulsion	348.08476793	Eh
Electronic Energy	-1035.37896863	Eh
One Electron Energy	-1624.33237109	Eh
Two Electron Energy	588.95340246	Eh
Potential Energy	-1373.44607996	Eh
Kinetic Energy	686.15187926	Eh
Virial Ratio	2.00166482
MP2 Energy	-687.9284395	Eh

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	-6.92338	7.88133	0.95794
y	-5.51639	4.63190	-0.88448
z	1.14230	-1.31610	-0.17380
μ [Debye]			3.34338

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-687.2942007	Eh
Dispersion correction	-0.00720732	Eh
Final Single Point Energy	-687.93564682	Eh
Nuclear Repulsion	348.08476793	Eh
MP2 Energy	-687.9284395	Eh

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