Si_18_R_1_18_R_1_18_opt_orca

Title:	Si_18_R_1_18_R_1_18_opt_orca
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/488372
Program:	Orca 5.0.4 - RELEASE
Author:	Mulks, Florian: Barrera, Yoshio
Formula:	C12H28N2Si
Calculation type:	Geometry optimization
Method:	DFT ( PBEh-3c )

JOB |

Atomic coordinates [Å]

43
Si_18_R_1_18_R_1_18_opt_orca
N	2.020978	0.235000	-0.906862
C	3.130084	0.014700	0.074197
C	4.065653	1.216172	0.061495
C	3.859794	-1.280196	-0.249169
C	2.379447	-0.071039	1.400312
Si	0.550894	-0.140777	-0.299228
N	-1.068995	0.038536	-0.170415
C	-1.729468	1.367079	0.095832
C	-2.782958	1.252521	1.187779
C	-2.333122	1.904290	-1.200327
C	-0.607283	2.292234	0.558449
C	-1.681149	-1.329920	-0.315045
C	-0.502476	-2.142396	-0.851930
C	-2.803599	-1.344754	-1.346296
C	-2.128544	-1.900560	1.025332
H	2.239289	0.497119	-1.863095
H	4.590270	1.287353	-0.891172
H	4.823733	1.102807	0.835920
H	3.535922	2.151772	0.237450
H	4.304172	-1.245383	-1.243542
H	4.669871	-1.442473	0.461033
H	3.201066	-2.150450	-0.205372
H	1.444528	-0.734236	1.316162
H	2.903789	-0.610986	2.191580
H	2.064295	0.898232	1.790969
H	-3.639625	0.655033	0.880766
H	-2.382125	0.852015	2.118560
H	-3.165441	2.250170	1.402171
H	-1.598364	1.955398	-2.005017
H	-3.182704	1.320331	-1.544768
H	-2.698102	2.916818	-1.028477
H	0.163476	2.444715	-0.209990
H	-0.155762	1.955279	1.497829
H	-0.992719	3.292370	0.758561
H	0.415310	-2.065270	-0.178043
H	-0.238077	-1.928089	-1.894165
H	-0.632019	-3.226556	-0.780407
H	-3.683968	-0.820227	-0.981202
H	-2.501083	-0.905396	-2.295812
H	-3.106831	-2.375161	-1.532065
H	-2.430859	-2.939933	0.896300
H	-2.985240	-1.371396	1.429978
H	-1.332160	-1.874544	1.771825

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	1.497039
N1	H16	1.015257
N1	Si6	1.634495
C2	C5	1.526233
C2	C3	1.522822
C2	C4	1.521117
C3	H17	1.089892
C3	H19	1.089460
C3	H18	1.089620
C4	H22	1.092329
C4	H20	1.089707
C4	H21	1.089470
C5	H25	1.091522
C5	H24	1.092054
C5	H23	1.149341
Si6	N7	1.634866
N7	C8	1.507361
N7	C12	1.506095
C8	C11	1.526180
C8	C10	1.527423
C8	C9	1.521615
C9	H27	1.089691
C9	H28	1.089753
C9	H26	1.088635
C10	H29	1.090875
C10	H31	1.089934
C10	H30	1.086939
C11	H33	1.095374
C11	H32	1.099008
C11	H34	1.090357
C12	C15	1.523943
C12	C14	1.524334
C12	C13	1.528932
C13	H36	1.096398
C13	H35	1.141229
C13	H37	1.094212
C14	H39	1.089097
C14	H38	1.087875
C14	H40	1.090045
C15	H43	1.091859
C15	H42	1.085210
C15	H41	1.090110

Total SCF energy

	Value	Units
Total Energy	-870.89881574	Eh
Nuclear Repulsion	1293.67769246	Eh
Electronic Energy	-2164.57650820	Eh
One Electron Energy	-3719.87786892	Eh
Two Electron Energy	1555.30136072	Eh
Potential Energy	-1736.25931243	Eh
Kinetic Energy	865.36049669	Eh
Virial Ratio	2.00640001

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge


2

Dipole moment

	NUC	ELEC	TOTAL
x	-2.07359	3.26668	1.19309
y	-0.03731	-0.75928	-0.79659
z	2.87012	-3.00387	-0.13374
μ [Debye]			3.66222

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-870.89881574	Eh
Dispersion correction	-0.03006935	Eh
Final Single Point Energy	-870.87009847	Eh
Nuclear Repulsion	1293.67769246	Eh

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