Se_27_P_1_27_F_P_1_27_F_opt_orca

Title:	Se_27_P_1_27_F_P_1_27_F_opt_orca
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/487994
Program:	Orca 5.0.4 - RELEASE
Author:	Mulks, Florian: Barrera, Yoshio
Formula:	C4H6F2N2Se
Calculation type:	Geometry optimization
Method:	DFT ( PBEh-3c )

JOB |

Atomic coordinates [Å]

15
Se_27_P_1_27_F_P_1_27_F_opt_orca
N	-2.460264	-0.705520	0.279661
Se	-1.637644	0.791833	-0.258911
F	-1.660729	0.039262	-1.898956
F	-1.581148	1.248455	1.489408
N	0.125124	0.329678	-0.114597
C	1.060427	1.063155	0.585742
C	2.269469	0.465235	0.404920
C	2.067674	-0.671968	-0.424031
C	0.744665	-0.727140	-0.740129
H	-2.885081	-0.626967	1.193097
H	-3.052471	-1.126057	-0.421854
H	0.793573	1.933384	1.158935
H	3.201206	0.800143	0.830358
H	2.815375	-1.377397	-0.747643
H	0.199624	-1.436195	-1.336100

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	H10	1.010448
N1	H11	1.009794
N1	Se2	1.791321
Se2	F3	1.804617
Se2	N5	1.828049
Se2	F4	1.807848
N5	C9	1.375495
N5	C6	1.379585
C6	C7	1.360877
C6	H12	1.075667
C7	H13	1.077634
C7	C8	1.421658
C8	C9	1.361365
C8	H14	1.077688
C9	H15	1.074714

Total SCF energy

	Value	Units
Total Energy	-2864.68543990	Eh
Nuclear Repulsion	829.06841979	Eh
Electronic Energy	-3693.75385969	Eh
One Electron Energy	-5629.57473445	Eh
Two Electron Energy	1935.82087476	Eh
Potential Energy	-5724.48136670	Eh
Kinetic Energy	2859.79592680	Eh
Virial Ratio	2.00170974

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	15.98639	-16.93838	-0.95199
y	-8.40180	8.23135	-0.17046
z	2.78690	-2.69239	0.09451
μ [Debye]			2.46996

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2864.6854399	Eh
Dispersion correction	-0.00838568	Eh
Final Single Point Energy	-2864.65114205	Eh
Nuclear Repulsion	829.06841979	Eh

Report data

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