Se_17_P_1_17_O_P_1_17_O_hess_orca

Title:	Se_17_P_1_17_O_P_1_17_O_hess_orca
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/487864
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_17_P_1_17_O_P_1_17_O_hess_orca
N	1.033066	0.065521	0.325129
C	2.464977	0.250970	0.059703
C	3.328849	-0.763848	0.814858
C	2.804213	1.666056	0.530001
C	2.733221	0.149767	-1.441621
Se	0.111350	-1.307568	-0.462328
N	-1.365149	-0.939816	0.585245
C	-2.523622	-0.251081	-0.000034
C	-2.080956	1.086266	-0.588757
C	-3.482535	0.010695	1.161967
C	-3.229938	-1.089949	-1.069915
O	0.594602	-2.735459	0.121199
H	0.821746	0.085610	1.320295
H	3.173961	-0.678911	1.892530
H	4.389928	-0.595177	0.622457
H	3.087111	-1.786382	0.527330
H	2.596830	1.788206	1.595253
H	3.862690	1.881316	0.376593
H	2.218573	2.407847	-0.013225
H	3.757913	0.456336	-1.652819
H	2.629375	-0.869933	-1.819372
H	2.065365	0.800384	-2.008233
H	-1.632385	-1.820615	1.019638
H	-1.450138	0.966951	-1.471950
H	-2.953743	1.662862	-0.897528
H	-1.521240	1.669521	0.141183
H	-4.373562	0.537099	0.816920
H	-3.812979	-0.921598	1.625471
H	-3.001706	0.617351	1.928889
H	-3.535377	-2.059477	-0.671194
H	-2.584420	-1.271755	-1.931517
H	-4.126018	-0.586588	-1.436271

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	H13	1.017553
N1	C2	1.468064
N1	Se6	1.831672
C2	C5	1.528454
C2	C4	1.529291
C2	C3	1.531793
C3	H15	1.091493
C3	H14	1.092054
C3	H16	1.089351
C4	H18	1.090983
C4	H17	1.092104
C4	H19	1.090102
C5	H20	1.090221
C5	H22	1.091047
C5	H21	1.092368
Se6	O12	1.616449
Se6	N7	1.847349
N7	C8	1.469342
N7	H23	1.017801
C8	C9	1.526776
C8	C10	1.529146
C8	C11	1.532066
C9	H26	1.089165
C9	H24	1.091878
C9	H25	1.090669
C10	H29	1.089678
C10	H27	1.090911
C10	H28	1.092337
C11	H31	1.091836
C11	H32	1.091123
C11	H30	1.091905

Total SCF energy

	Value	Units
Total Energy	-2900.98221683	Eh
Nuclear Repulsion	1224.74915312	Eh
Electronic Energy	-4125.73136995	Eh
One Electron Energy	-6458.44383167	Eh
Two Electron Energy	2332.71246172	Eh
Potential Energy	-5796.24966091	Eh
Kinetic Energy	2895.26744408	Eh
Virial Ratio	2.00197383

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-1.98004	1.46594	-0.51410
y	20.67428	-19.59407	1.08021
z	5.73403	-5.85142	-0.11738
μ [Debye]			3.05537

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2900.98221683	Eh
Dispersion correction	-0.0200507	Eh
Final Single Point Energy	-2900.94481176	Eh
Nuclear Repulsion	1224.74915312	Eh
Zero point vibrational energy	0.28938677	Eh


Total enthalpy	-2900.63874644	Eh
Electronic entropy	0	Eh
Vibrational entropy	0.02227611	Eh
Rotational entropy	0.01506649	Eh
Translational entropy	0.02010654	Eh
Final entropy	0.05744913	Eh
Final Gibbs free energy	-2900.69619558	Eh

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