C_18_R_1_18_R_1_18_sp_orca

Title:	C_18_R_1_18_R_1_18_sp_orca
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/486897
Program:	Orca 5.0.4 - RELEASE
Author:	Mulks, Florian: Barrera, Yoshio
Formula:	C13H28N2
Calculation type:	Single point
Method:	DFT ( DSD-BLYP )

JOB |

Atomic coordinates [Å]

43
C_18_R_1_18_R_1_18_sp_orca
N	1.576397	0.338814	-0.679809
C	2.727158	0.363751	0.396302
C	3.748911	-0.638276	-0.111430
C	3.244391	1.791022	0.384609
C	2.127863	-0.039416	1.725125
C	0.374290	0.125211	-0.478194
N	-0.805700	-0.086212	-0.266175
C	-1.270064	-1.662267	-0.287400
C	-2.545013	-1.757820	-1.093626
C	-1.430269	-2.066049	1.163916
C	-0.147309	-2.434536	-0.957086
C	-1.739956	1.246134	-0.020535
C	-2.655886	0.952106	1.144250
C	-0.793273	2.385269	0.311382
C	-2.460102	1.491597	-1.331005
H	1.871697	0.518082	-1.643890
H	4.159525	-0.365658	-1.084449
H	4.584590	-0.651163	0.589146
H	3.353792	-1.652697	-0.161156
H	3.635724	2.087820	-0.588970
H	2.491391	2.511360	0.702127
H	4.074428	1.854743	1.089088
H	1.368608	0.657434	2.083472
H	2.923893	-0.032189	2.469214
H	1.726022	-1.054030	1.713952
H	-2.423592	-1.423831	-2.122691
H	-2.805991	-2.816895	-1.134763
H	-3.390782	-1.252455	-0.636773
H	-0.526906	-1.904670	1.751082
H	-1.625445	-3.139999	1.174913
H	-2.269751	-1.591289	1.661055
H	0.041626	-2.115091	-1.983096
H	-0.462086	-3.476613	-1.017211
H	0.781025	-2.441482	-0.383424
H	-3.222427	1.865787	1.333331
H	-2.114294	0.721086	2.059888
H	-3.389033	0.175868	0.943556
H	-0.137784	2.667094	-0.513994
H	-1.404381	3.265164	0.514006
H	-0.210023	2.204227	1.215274
H	-3.184595	0.724202	-1.581638
H	-3.016280	2.424157	-1.218839
H	-1.776480	1.629662	-2.168161

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	C6	1.237472
N1	C2	1.575718
N1	H16	1.024105
C2	C4	1.518147
C2	C3	1.518496
C2	C5	1.512438
C3	H18	1.090565
C3	H17	1.090729
C3	H19	1.089790
C4	H20	1.090452
C4	H21	1.089364
C4	H22	1.090556
C5	H24	1.089672
C5	H25	1.091349
C5	H23	1.091091
C6	N7	1.217386
N7	C8	1.643178
N7	C12	1.645697
C8	C9	1.511498
C8	C10	1.514934
C8	C11	1.518373
C9	H26	1.088699
C9	H28	1.086017
C9	H27	1.091532
C10	H29	1.089436
C10	H31	1.085023
C10	H30	1.091597
C11	H33	1.090240
C11	H34	1.091302
C11	H32	1.091072
C12	C14	1.517895
C12	C15	1.515320
C12	C13	1.510664
C13	H37	1.086429
C13	H36	1.088616
C13	H35	1.091574
C14	H39	1.090287
C14	H38	1.091026
C14	H40	1.090861
C15	H43	1.089601
C15	H42	1.091597
C15	H41	1.084713

Total SCF energy

	Value	Units
Total Energy	-619.17589247	Eh
Nuclear Repulsion	1156.73786346	Eh
Electronic Energy	-1775.91375593	Eh
One Electron Energy	-3097.87616054	Eh
Two Electron Energy	1321.96240461	Eh
Potential Energy	-1236.66826647	Eh
Kinetic Energy	617.49237400	Eh
Virial Ratio	2.00272638
MP2 Energy	-620.56790558	Eh

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge


2

Dipole moment

	NUC	ELEC	TOTAL
x	-0.88470	1.44149	0.55679
y	-0.57218	0.73748	0.16530
z	2.86658	-3.40906	-0.54248
μ [Debye]			2.02010

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-619.17589247	Eh
Dispersion correction	-0.02844398	Eh
Final Single Point Energy	-620.59634956	Eh
Nuclear Repulsion	1156.73786346	Eh
MP2 Energy	-620.56790558	Eh

Report data

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