Se_22_P_1_22_F_1_P_1_22_F_1_hess_orca

Title:	Se_22_P_1_22_F_1_P_1_22_F_1_hess_orca
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/487930
Program:	Orca 5.0.4 - RELEASE
Author:	Mulks, Florian: Barrera, Yoshio
Formula:	C8H20FN2Se
Calculation type:	Single point Minimum
Method:	DFT ( PBEh-3c )

JOB |

Atomic coordinates [Å]

32
Se_22_P_1_22_F_1_P_1_22_F_1_hess_orca
C	-2.718135	-1.604739	-0.420976
C	-1.500397	-0.717014	-0.609171
N	-1.417508	0.309257	0.442519
C	-2.619629	1.121390	0.725244
C	-3.085519	1.952161	-0.456427
Se	0.065019	0.979501	1.063006
F	0.343291	2.363498	0.033367
N	1.294942	-0.121070	0.485310
C	1.706258	-0.113098	-0.937873
C	2.218097	-1.472171	-1.375472
C	2.342924	-0.432560	1.486822
C	3.540274	0.496549	1.464083
H	-2.747085	-2.037257	0.578169
H	-2.660666	-2.425182	-1.134999
H	-3.657609	-1.087524	-0.608005
H	-0.608725	-1.337875	-0.541761
H	-1.514005	-0.252062	-1.598373
H	-3.398878	0.436819	1.058921
H	-2.418384	1.771458	1.583071
H	-3.390000	1.332578	-1.299625
H	-3.954345	2.539776	-0.163300
H	-2.315414	2.642250	-0.797356
H	2.467110	0.653899	-1.096281
H	0.856419	0.171118	-1.557298
H	3.149629	-1.749994	-0.884887
H	1.487700	-2.260479	-1.193971
H	2.420895	-1.443590	-2.445150
H	2.642461	-1.464121	1.302932
H	1.886633	-0.446567	2.479740
H	4.093394	0.446230	0.526979
H	3.258782	1.536627	1.635620
H	4.232571	0.212090	2.255343

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

MOLECULAR INFO


Multiplicity	1
Charge	1

Bond distances

Atom1	Atom2	Distance
C1	H13	1.089128
C1	H15	1.088624
C1	H14	1.089155
C1	C2	1.518670
C2	H16	1.088619
C2	H17	1.093108
C2	N3	1.471786
N3	Se6	1.741298
N3	C4	1.478035
C4	H18	1.089590
C4	H19	1.094968
C4	C5	1.517755
C5	H21	1.089070
C5	H22	1.088815
C5	H20	1.089759
Se6	F7	1.747295
Se6	N8	1.748628
N8	C9	1.481450
N8	C11	1.482673
C9	H23	1.091913
C9	H24	1.089354
C9	C10	1.516757
C10	H25	1.088858
C10	H27	1.089107
C10	H26	1.089886
C11	H28	1.089796
C11	H29	1.092833
C11	C12	1.515720
C12	H30	1.089329
C12	H32	1.089167
C12	H31	1.091066

Total SCF energy

	Value	Units
Total Energy	-2925.32697677	Eh
Nuclear Repulsion	1265.93286288	Eh
Electronic Energy	-4191.25983964	Eh
One Electron Energy	-6554.02235635	Eh
Two Electron Energy	2362.76251671	Eh
Potential Energy	-5844.78704059	Eh
Kinetic Energy	2919.46006383	Eh
Virial Ratio	2.00200959

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	-1.40802	1.34220	-0.06582
y	-18.37896	17.57585	-0.80312
z	-15.68329	15.73537	0.05207
μ [Debye]			2.05247

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2925.32697677	Eh
Dispersion correction	-0.0198534	Eh
Final Single Point Energy	-2925.28448614	Eh
Nuclear Repulsion	1265.93286288	Eh
Zero point vibrational energy	0.29138013	Eh


Total enthalpy	-2924.97604839	Eh
Electronic entropy	0	Eh
Vibrational entropy	0.02358443	Eh
Rotational entropy	0.01503993	Eh
Translational entropy	0.02012418	Eh
Final entropy	0.05874854	Eh
Final Gibbs free energy	-2925.03479693	Eh

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