Se_17_R_1_17_R_1_17_hess_orca

Title:	Se_17_R_1_17_R_1_17_hess_orca
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/487867
Program:	Orca 5.0.4 - RELEASE
Author:	Mulks, Florian: Barrera, Yoshio
Formula:	C8H20N2Se
Calculation type:	Single point Minimum
Method:	DFT ( PBEh-3c )

JOB |

Atomic coordinates [Å]

31
Se_17_R_1_17_R_1_17_hess_orca
N	1.322435	0.278262	-0.538834
C	2.780999	-0.056223	-0.270497
C	2.886174	-0.936653	0.959339
C	3.480280	1.289774	-0.071493
C	3.274914	-0.767682	-1.531346
Se	0.034150	-0.281778	0.424919
N	-1.393202	0.352531	-0.254676
C	-2.782612	0.066243	0.294176
C	-3.534789	-0.626449	-0.844550
C	-3.385539	1.433119	0.621594
C	-2.673292	-0.817068	1.521798
H	1.158206	0.875658	-1.354619
H	2.544815	-0.446135	1.877026
H	2.401244	-1.912076	0.844476
H	3.938927	-1.160961	1.131119
H	4.543658	1.099363	0.076905
H	3.392698	1.936912	-0.944835
H	3.111319	1.819572	0.805989
H	4.335334	-0.985968	-1.400932
H	3.187664	-0.144727	-2.422300
H	2.759762	-1.712115	-1.704079
H	-1.369143	0.954409	-1.083401
H	-3.603695	-0.004026	-1.737262
H	-3.089058	-1.584624	-1.109240
H	-4.554992	-0.814862	-0.508707
H	-3.447179	2.079810	-0.254195
H	-2.838040	1.948398	1.409928
H	-4.406249	1.276651	0.971989
H	-3.678512	-1.006546	1.898349
H	-2.139706	-0.344865	2.353217
H	-2.256272	-1.807946	1.312338

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	Se6	1.703568
N1	C2	1.520294
N1	H12	1.024382
C2	C4	1.529805
C2	C5	1.529662
C2	C3	1.516151
C3	H14	1.095354
C3	H15	1.090005
C3	H13	1.095118
C4	H16	1.090436
C4	H18	1.089400
C4	H17	1.090497
C5	H20	1.090635
C5	H19	1.090480
C5	H21	1.089574
Se6	N7	1.703388
N7	C8	1.521072
N7	H22	1.024510
C8	C10	1.529403
C8	C9	1.530454
C8	C11	1.516326
C9	H23	1.090455
C9	H24	1.089420
C9	H25	1.090461
C10	H27	1.089375
C10	H28	1.090462
C10	H26	1.090420
C11	H31	1.095271
C11	H30	1.094964
C11	H29	1.090027

Total SCF energy

	Value	Units
Total Energy	-2825.23903169	Eh
Nuclear Repulsion	1044.70102458	Eh
Electronic Energy	-3869.94005627	Eh
One Electron Energy	-5954.36791274	Eh
Two Electron Energy	2084.42785647	Eh
Potential Energy	-5645.23616280	Eh
Kinetic Energy	2819.99713111	Eh
Virial Ratio	2.00185883

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge


2

Dipole moment

	NUC	ELEC	TOTAL
x	-0.44590	0.38529	-0.06061
y	3.66104	-3.15593	0.50512
z	-5.39328	4.69431	-0.69897
μ [Debye]			2.19741

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2825.23903169	Eh
Dispersion correction	-0.01815718	Eh
Final Single Point Energy	-2825.20563754	Eh
Nuclear Repulsion	1044.70102458	Eh
Zero point vibrational energy	0.2840037	Eh


Total enthalpy	-2824.90583849	Eh
Electronic entropy	0	Eh
Vibrational entropy	0.0206032	Eh
Rotational entropy	0.01490203	Eh
Translational entropy	0.0200085	Eh
Final entropy	0.05551373	Eh
Final Gibbs free energy	-2824.96135222	Eh

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