Se_19_P_1_19_F_P_1_19_F_opt_orca

Title:	Se_19_P_1_19_F_P_1_19_F_opt_orca
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/487886
Program:	Orca 5.0.4 - RELEASE
Author:	Mulks, Florian: Barrera, Yoshio
Formula:	C2H8F2N2Se
Calculation type:	Geometry optimization
Method:	DFT ( PBEh-3c )

JOB |

Atomic coordinates [Å]

15
Se_19_P_1_19_F_P_1_19_F_opt_orca
N	2.802088	0.771375	0.020082
Se	1.758371	-0.679290	-0.188296
F	1.405608	-0.041154	-1.847716
F	2.061147	-1.002556	1.583398
N	0.086876	-0.151000	0.320804
C	-1.077346	-0.469743	-0.501661
C	-2.311546	0.139279	0.142238
H	2.521003	1.528743	-0.589440
H	2.868831	1.060168	0.987318
H	-0.045805	-0.440874	1.283401
H	-1.231493	-1.549026	-0.628280
H	-0.940474	-0.045681	-1.492767
H	-3.194266	-0.070499	-0.461392
H	-2.209166	1.219745	0.234363
H	-2.493929	-0.269584	1.137846

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

MOLECULAR INFO


Multiplicity	1
Charge	0

Bond distances

Atom1	Atom2	Distance
N1	H9	1.011633
N1	H8	1.011994
N1	Se2	1.799221
Se2	F3	1.812549
Se2	N5	1.825423
Se2	F4	1.826218
N5	H10	1.014014
N5	C6	1.460636
C6	H11	1.097563
C6	C7	1.519462
C6	H12	1.086671
C7	H13	1.089757
C7	H14	1.089209
C7	H15	1.091635

Total SCF energy

	Value	Units
Total Energy	-2789.87112273	Eh
Nuclear Repulsion	658.16351303	Eh
Electronic Energy	-3448.03463576	Eh
One Electron Energy	-5189.15938046	Eh
Two Electron Energy	1741.12474470	Eh
Potential Energy	-5575.40569365	Eh
Kinetic Energy	2785.53457091	Eh
Virial Ratio	2.00155681

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-20.50292	19.69184	-0.81108
y	7.54533	-7.22656	0.31878
z	2.13070	-1.84535	0.28535
μ [Debye]			2.33083

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2789.87112273	Eh
Dispersion correction	-0.00682575	Eh
Final Single Point Energy	-2789.83087642	Eh
Nuclear Repulsion	658.16351303	Eh

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