Se_22_P_1_22_F_P_1_22_F_hess_orca

Title:	Se_22_P_1_22_F_P_1_22_F_hess_orca
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/487933
Program:	Orca 5.0.4 - RELEASE
Author:	Mulks, Florian: Barrera, Yoshio
Formula:	C8H20F2N2Se
Calculation type:	Single point Minimum
Method:	DFT ( PBEh-3c )

JOB |

Atomic coordinates [Å]

33
Se_22_P_1_22_F_P_1_22_F_hess_orca
C	-2.015250	1.984115	0.924900
C	-1.539901	1.181113	-0.277294
N	-1.350197	-0.221480	0.079584
C	-2.556930	-0.992219	0.365567
C	-3.502723	-1.207226	-0.809265
Se	-0.059394	-1.158429	-0.796757
F	0.085078	-2.199343	0.709350
F	-0.194677	-0.113200	-2.299922
N	1.338476	-0.105444	-0.301971
C	2.494539	-0.196695	-1.189243
C	3.351120	-1.448402	-1.042313
C	1.618975	0.034201	1.123332
C	2.187059	1.411765	1.430012
H	-1.325347	1.874569	1.761753
H	-2.063060	3.040900	0.660737
H	-3.009343	1.696531	1.267338
H	-2.234540	1.307679	-1.113928
H	-0.586096	1.590508	-0.602750
H	-2.263190	-1.949520	0.794106
H	-3.082949	-0.472631	1.169410
H	-3.849108	-0.267789	-1.239834
H	-4.384082	-1.759366	-0.481128
H	-3.035113	-1.784760	-1.608132
H	2.150812	-0.094496	-2.217568
H	3.106730	0.688784	-1.005449
H	4.199781	-1.400042	-1.725518
H	2.792897	-2.355125	-1.280823
H	3.751132	-1.562045	-0.035027
H	0.690509	-0.080579	1.678252
H	2.296037	-0.743507	1.491053
H	3.160661	1.587173	0.972350
H	2.318591	1.519077	2.507136
H	1.509501	2.195981	1.092141

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

MOLECULAR INFO


Multiplicity	1
Charge	0

Bond distances

Atom1	Atom2	Distance
C1	H15	1.090350
C1	H14	1.090087
C1	H16	1.090041
C1	C2	1.521854
C2	H18	1.087782
C2	H17	1.094760
C2	N3	1.459663
N3	Se6	1.819895
N3	C4	1.460147
C4	H19	1.089199
C4	H20	1.092168
C4	C5	1.523477
C5	H23	1.091051
C5	H21	1.089915
C5	H22	1.090562
Se6	N9	1.818689
Se6	F7	1.836500
Se6	F8	1.835840
N9	C10	1.460158
N9	C12	1.459339
C10	H24	1.089057
C10	C11	1.523840
C10	H25	1.092077
C11	H26	1.090566
C11	H27	1.091168
C11	H28	1.089747
C12	C13	1.521333
C12	H29	1.087731
C12	H30	1.094743
C13	H32	1.090419
C13	H33	1.090063
C13	H31	1.090011

Total SCF energy

	Value	Units
Total Energy	-3025.23370635	Eh
Nuclear Repulsion	1475.81528634	Eh
Electronic Energy	-4501.04899269	Eh
One Electron Energy	-7135.52447521	Eh
Two Electron Energy	2634.47548252	Eh
Potential Energy	-6044.01994647	Eh
Kinetic Energy	3018.78624012	Eh
Virial Ratio	2.00213578

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	1.00864	-0.98879	0.01984
y	20.14562	-19.67226	0.47336
z	13.85489	-13.52967	0.32523
μ [Debye]			1.46068

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-3025.23370635	Eh
Dispersion correction	-0.02104895	Eh
Final Single Point Energy	-3025.17969289	Eh
Nuclear Repulsion	1475.81528634	Eh
Zero point vibrational energy	0.29302489	Eh


Total enthalpy	-3024.86821916	Eh
Electronic entropy	0	Eh
Vibrational entropy	0.02623859	Eh
Rotational entropy	0.01513501	Eh
Translational entropy	0.02023112	Eh
Final entropy	0.06160473	Eh
Final Gibbs free energy	-3024.92982388	Eh

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