Se_24_P_1_24_F_P_1_24_F_hess_orca

Title:	Se_24_P_1_24_F_P_1_24_F_hess_orca
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/487957
Program:	Orca 5.0.4 - RELEASE
Author:	Mulks, Florian: Barrera, Yoshio
Formula:	C12H12F2N2Se
Calculation type:	Single point Minimum
Method:	DFT ( PBEh-3c )

JOB |

Atomic coordinates [Å]

29
Se_24_P_1_24_F_P_1_24_F_hess_orca
N	-1.068518	-0.792256	0.431282
Se	-0.136900	-1.106715	-1.119919
F	-0.480202	-2.897942	-0.928574
F	0.321665	0.630732	-1.140740
N	1.457026	-1.530030	-0.368850
C	2.492175	-0.621827	-0.078770
C	3.733260	-0.764704	-0.690962
C	4.789904	0.058051	-0.331486
C	4.608313	1.050320	0.618439
C	3.365804	1.201599	1.219529
C	2.313999	0.366618	0.886249
C	-2.336857	-0.171099	0.326179
C	-2.435357	1.185167	0.025121
C	-3.681537	1.787870	-0.029775
C	-4.834046	1.062176	0.234624
C	-4.734536	-0.284902	0.546783
C	-3.494903	-0.902850	0.576801
H	-1.122936	-1.677619	0.926256
H	1.747452	-2.455653	-0.652431
H	3.876188	-1.524129	-1.450536
H	5.753547	-0.071234	-0.806182
H	5.429177	1.699196	0.893031
H	3.217809	1.969071	1.967858
H	1.358920	0.464289	1.382939
H	-1.540564	1.764445	-0.146388
H	-3.748797	2.841811	-0.265221
H	-5.801566	1.544360	0.202304
H	-5.624436	-0.863347	0.756396
H	-3.424185	-1.961296	0.798143

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	Se2	1.836579
N1	C12	1.416180
N1	H18	1.015789
Se2	N5	1.812154
Se2	F4	1.797064
Se2	F3	1.833838
N5	H19	1.010714
N5	C6	1.407307
C6	C11	1.392850
C6	C7	1.391217
C7	H20	1.083562
C7	C8	1.386595
C8	H21	1.081970
C8	C9	1.385616
C9	C10	1.388533
C9	H22	1.081785
C10	C11	1.383677
C10	H23	1.082087
C11	H24	1.080933
C12	C13	1.392765
C12	C17	1.392602
C13	C14	1.385362
C13	H25	1.079645
C14	H26	1.082012
C14	C15	1.387377
C15	H27	1.081499
C15	C16	1.386349
C16	C17	1.385442
C16	H28	1.081877
C17	H29	1.083652

Total SCF energy

	Value	Units
Total Energy	-3172.49362725	Eh
Nuclear Repulsion	1673.39307638	Eh
Electronic Energy	-4845.88670363	Eh
One Electron Energy	-7726.69920207	Eh
Two Electron Energy	2880.81249844	Eh
Potential Energy	-6337.66332706	Eh
Kinetic Energy	3165.16969981	Eh
Virial Ratio	2.00231391

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	1.63920	-1.61165	0.02756
y	14.76736	-14.91694	-0.14959
z	16.58015	-16.46743	0.11272
μ [Debye]			0.48122

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-3172.49362725	Eh
Dispersion correction	-0.02035536	Eh
Final Single Point Energy	-3172.45019049	Eh
Nuclear Repulsion	1673.39307638	Eh
Zero point vibrational energy	0.22689166	Eh


Total enthalpy	-3172.2069733	Eh
Electronic entropy	0	Eh
Vibrational entropy	0.02226956	Eh
Rotational entropy	0.01592333	Eh
Translational entropy	0.02043282	Eh
Final entropy	0.05862571	Eh
Final Gibbs free energy	-3172.26559901	Eh

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