Se_22_P_1_22_O_P_1_22_O_hess_orca

Title:	Se_22_P_1_22_O_P_1_22_O_hess_orca
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/487936
Program:	Orca 5.0.4 - RELEASE
Author:	Mulks, Florian: Barrera, Yoshio
Formula:	C8H20N2OSe
Calculation type:	Single point Minimum
Method:	DFT ( PBEh-3c )

JOB |

Atomic coordinates [Å]

32
Se_22_P_1_22_O_P_1_22_O_hess_orca
C	1.603111	1.494759	1.554995
C	1.693934	1.048752	0.104438
N	1.375453	-0.365298	-0.040822
C	2.442106	-1.313803	0.241774
C	3.581839	-1.354421	-0.769119
Se	0.245159	-0.859330	-1.378835
N	-1.175179	0.102886	-0.663231
C	-2.118828	0.616959	-1.645987
C	-3.123979	-0.385030	-2.204282
C	-1.739153	-0.489550	0.540831
C	-2.502593	0.530665	1.371780
O	0.581947	-0.015474	-2.711654
H	2.285199	0.941230	2.201510
H	1.855426	2.551996	1.645638
H	0.591676	1.353456	1.935038
H	2.688384	1.268107	-0.297693
H	0.994946	1.634829	-0.492700
H	2.004155	-2.311602	0.339086
H	2.837619	-1.076928	1.233352
H	4.343189	-2.067906	-0.451458
H	3.234009	-1.656832	-1.757507
H	4.067358	-0.384934	-0.876342
H	-1.544274	1.054754	-2.461282
H	-2.651995	1.450520	-1.181304
H	-2.627853	-1.205292	-2.726223
H	-3.778546	0.104770	-2.925833
H	-3.761990	-0.816687	-1.431970
H	-2.394916	-1.346149	0.332334
H	-0.912656	-0.868270	1.145897
H	-3.412774	0.871063	0.877902
H	-2.797816	0.089197	2.323818
H	-1.883159	1.403563	1.577549

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	H14	1.090701
C1	H15	1.089679
C1	H13	1.090697
C1	C2	1.520292
C2	N3	1.456732
C2	H16	1.094878
C2	H17	1.090250
N3	C4	1.455084
N3	Se6	1.819866
C4	H19	1.093511
C4	H18	1.094017
C4	C5	1.523990
C5	H20	1.090698
C5	H22	1.089555
C5	H21	1.090573
Se6	O12	1.613049
Se6	N7	1.858846
N7	C8	1.456212
N7	C10	1.455614
C8	H24	1.093170
C8	H23	1.089258
C8	C9	1.525124
C9	H25	1.091510
C9	H27	1.090803
C9	H26	1.090412
C10	H28	1.098753
C10	H29	1.092076
C10	C11	1.521235
C11	H32	1.089950
C11	H30	1.090053
C11	H31	1.090150

Total SCF energy

	Value	Units
Total Energy	-2900.96233951	Eh
Nuclear Repulsion	1246.24606690	Eh
Electronic Energy	-4147.20840641	Eh
One Electron Energy	-6501.29707919	Eh
Two Electron Energy	2354.08867278	Eh
Potential Energy	-5796.21348566	Eh
Kinetic Energy	2895.25114615	Eh
Virial Ratio	2.00197261

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-4.34074	4.11018	-0.23056
y	12.21851	-12.59160	-0.37309
z	19.35270	-18.14680	1.20589
μ [Debye]			3.26157

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2900.96233951	Eh
Dispersion correction	-0.02016495	Eh
Final Single Point Energy	-2900.92135048	Eh
Nuclear Repulsion	1246.2460669	Eh
Zero point vibrational energy	0.29073995	Eh


Total enthalpy	-2900.61337951	Eh
Electronic entropy	0	Eh
Vibrational entropy	0.02411369	Eh
Rotational entropy	0.01501559	Eh
Translational entropy	0.02010654	Eh
Final entropy	0.05923582	Eh
Final Gibbs free energy	-2900.67261534	Eh

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