Si_18_P_1_18_O_P_1_18_O_opt_orca

Title:	Si_18_P_1_18_O_P_1_18_O_opt_orca
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/488369
Program:	Orca 5.0.4 - RELEASE
Author:	Mulks, Florian: Barrera, Yoshio
Formula:	C12H28N2OSi
Calculation type:	Geometry optimization
Method:	DFT ( PBEh-3c )

JOB |

Atomic coordinates [Å]

44
Si_18_P_1_18_O_P_1_18_O_opt_orca
N	1.696709	-0.201725	0.038623
C	3.137786	0.087886	0.031419
C	3.509543	0.922193	1.258684
C	3.510950	0.847311	-1.241281
C	3.880084	-1.245362	0.066768
Si	0.423011	0.900965	-0.118274
N	-1.076922	0.061989	-0.008831
C	-1.626370	-0.543955	-1.241391
C	-0.681999	-0.205249	-2.405651
C	-3.001752	0.000138	-1.638584
C	-1.680805	-2.073724	-1.136737
C	-1.855306	0.329768	1.223002
C	-2.728843	-0.853952	1.644504
C	-0.847207	0.552828	2.361603
C	-2.710672	1.600897	1.119304
O	0.643828	2.400861	-0.297401
H	1.460015	-1.154700	0.266658
H	3.243619	0.399614	2.179224
H	2.984759	1.877765	1.242566
H	4.581186	1.127717	1.285711
H	4.584876	1.038142	-1.274107
H	2.997042	1.806892	-1.287674
H	3.243714	0.270620	-2.128459
H	3.634906	-1.814065	0.967276
H	3.634994	-1.858449	-0.802988
H	4.958188	-1.085149	0.066089
H	-0.607040	0.874093	-2.567837
H	-1.059113	-0.638107	-3.332685
H	0.321468	-0.615397	-2.263396
H	-3.308201	-0.445128	-2.586469
H	-2.970725	1.081541	-1.771647
H	-3.780602	-0.231012	-0.914687
H	-1.968804	-2.513859	-2.093381
H	-0.700752	-2.473190	-0.871012
H	-2.395743	-2.420960	-0.394728
H	-3.207185	-0.627055	2.598183
H	-2.135410	-1.759034	1.774932
H	-3.525492	-1.066134	0.934368
H	-0.188646	-0.306897	2.494601
H	-0.233995	1.450407	2.215779
H	-1.373773	0.713755	3.302847
H	-3.541813	1.490215	0.426844
H	-2.102956	2.442574	0.785772
H	-3.136351	1.854830	2.092364

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	C2	1.469908
N1	H17	1.008060
N1	Si6	1.691995
C2	C5	1.526370
C2	C3	1.529853
C2	C4	1.528314
C3	H18	1.091420
C3	H20	1.091508
C3	H19	1.090310
C4	H22	1.089518
C4	H21	1.091243
C4	H23	1.091363
C5	H26	1.089944
C5	H24	1.092909
C5	H25	1.091980
Si6	O16	1.526609
Si6	N7	1.722108
N7	C12	1.481553
N7	C8	1.479279
C8	C9	1.536899
C8	C11	1.534311
C8	C10	1.531494
C9	H29	1.093345
C9	H27	1.094030
C9	H28	1.090400
C10	H32	1.088147
C10	H31	1.090000
C10	H30	1.091173
C11	H34	1.091186
C11	H33	1.091710
C11	H35	1.087330
C12	C15	1.535634
C12	C14	1.537020
C12	C13	1.530335
C13	H37	1.090114
C13	H36	1.090778
C13	H38	1.088101
C14	H41	1.090463
C14	H40	1.096787
C14	H39	1.091109
C15	H44	1.092030
C15	H43	1.090405
C15	H42	1.087450

Total SCF energy

	Value	Units
Total Energy	-946.69898917	Eh
Nuclear Repulsion	1443.03551148	Eh
Electronic Energy	-2389.73450066	Eh
One Electron Energy	-4162.07198635	Eh
Two Electron Energy	1772.33748569	Eh
Potential Energy	-1887.29911140	Eh
Kinetic Energy	940.60012223	Eh
Virial Ratio	2.00648402

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-2.40381	2.01090	-0.39291
y	-8.03812	6.27110	-1.76702
z	1.05690	-0.82687	0.23003
μ [Debye]			4.63809

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-946.69898917	Eh
Dispersion correction	-0.03141074	Eh
Final Single Point Energy	-946.66536913	Eh
Nuclear Repulsion	1443.03551148	Eh

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