Se_18_R_1_18_R_1_18_hess_orca

Title:	Se_18_R_1_18_R_1_18_hess_orca
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/487879
Program:	Orca 5.0.4 - RELEASE
Author:	Mulks, Florian: Barrera, Yoshio
Formula:	C12H28N2Se
Calculation type:	Single point Minimum
Method:	DFT ( PBEh-3c )

JOB |

Atomic coordinates [Å]

43
Se_18_R_1_18_R_1_18_hess_orca
N	1.634498	-0.254758	-0.636454
C	3.103326	0.028579	-0.880335
C	3.872513	-0.809171	0.141610
C	3.394952	1.509810	-0.718384
C	3.369502	-0.444777	-2.308672
Se	0.548366	0.914968	-0.017200
N	-0.981804	0.234615	0.376120
C	-1.264234	-1.284340	0.356082
C	-2.613498	-1.664576	0.967872
C	-1.275175	-1.732744	-1.112510
C	-0.214527	-1.988066	1.228481
C	-2.043447	1.359921	0.613585
C	-3.043980	1.289850	-0.540784
C	-1.393258	2.747760	0.590947
C	-2.677487	1.178039	1.994476
H	1.351748	-1.218740	-0.805715
H	3.659881	-0.500968	1.165284
H	4.940171	-0.671880	-0.030658
H	3.668566	-1.875858	0.040937
H	4.450141	1.672000	-0.936467
H	2.845761	2.139244	-1.423994
H	3.252674	1.875725	0.303210
H	4.429821	-0.312085	-2.523325
H	3.150682	-1.505389	-2.441087
H	2.806889	0.129015	-3.044010
H	-2.647893	-1.520897	2.043928
H	-2.724556	-2.735083	0.795264
H	-3.474235	-1.196882	0.503489
H	-2.140877	-1.331720	-1.637220
H	-1.350766	-2.819428	-1.143197
H	-0.398496	-1.462689	-1.701379
H	-0.489573	-3.039969	1.295290
H	-0.226827	-1.593577	2.244168
H	0.815290	-1.982736	0.880809
H	-3.591244	0.355576	-0.600450
H	-3.783384	2.075496	-0.381845
H	-2.568916	1.479748	-1.503377
H	-2.193564	3.465720	0.770238
H	-0.672364	2.925794	1.394922
H	-0.975932	3.053549	-0.374369
H	-3.419616	0.391638	2.040144
H	-3.197557	2.102698	2.242122
H	-1.931568	1.016785	2.772550

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

MOLECULAR INFO


Multiplicity	1
Charge	2

Bond distances

Atom1	Atom2	Distance
N1	C2	1.515656
N1	Se6	1.712138
N1	H16	1.018753
C2	C4	1.518328
C2	C5	1.528091
C2	C3	1.529001
C3	H17	1.090005
C3	H18	1.090146
C3	H19	1.090665
C4	H22	1.094436
C4	H20	1.089628
C4	H21	1.093473
C5	H23	1.089936
C5	H25	1.089262
C5	H24	1.091015
Se6	N7	1.720175
N7	C8	1.545119
N7	C12	1.565180
C8	C10	1.535561
C8	C9	1.529503
C8	C11	1.535642
C9	H26	1.086151
C9	H28	1.084093
C9	H27	1.090006
C10	H30	1.089742
C10	H29	1.088844
C10	H31	1.090075
C11	H34	1.086935
C11	H33	1.089676
C11	H32	1.089318
C12	C15	1.530342
C12	C14	1.532761
C12	C13	1.529230
C13	H37	1.090107
C13	H36	1.090513
C13	H35	1.084401
C14	H39	1.094422
C14	H40	1.095218
C14	H38	1.090001
C15	H41	1.082251
C15	H42	1.089401
C15	H43	1.089861

Total SCF energy

	Value	Units
Total Energy	-2982.16869214	Eh
Nuclear Repulsion	1667.04411916	Eh
Electronic Energy	-4649.21281130	Eh
One Electron Energy	-7399.82499070	Eh
Two Electron Energy	2750.61217940	Eh
Potential Energy	-5957.68636434	Eh
Kinetic Energy	2975.51767220	Eh
Virial Ratio	2.00223525

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge


2

Dipole moment

	NUC	ELEC	TOTAL
x	-8.46610	8.55020	0.08410
y	-14.61896	14.30179	-0.31717
z	0.18528	-0.30604	-0.12075
μ [Debye]			0.88873

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2982.16869214	Eh
Dispersion correction	-0.0301845	Eh
Final Single Point Energy	-2982.12902428	Eh
Nuclear Repulsion	1667.04411916	Eh
Zero point vibrational energy	0.40085757	Eh


Total enthalpy	-2981.70738678	Eh
Electronic entropy	0	Eh
Vibrational entropy	0.02912918	Eh
Rotational entropy	0.01556857	Eh
Translational entropy	0.02032607	Eh
Final entropy	0.06502381	Eh
Final Gibbs free energy	-2981.77241059	Eh

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