Si_17_P_1_17_O_P_1_17_O_sp_orca

Title:	Si_17_P_1_17_O_P_1_17_O_sp_orca
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/488358
Program:	Orca 5.0.4 - RELEASE
Author:	Mulks, Florian: Barrera, Yoshio
Formula:	C8H20N2OSi
Calculation type:	Single point
Method:	DFT ( DSD-BLYP )

JOB |

Atomic coordinates [Å]

32
Si_17_P_1_17_O_P_1_17_O_sp_orca
N	1.352466	0.040038	0.705148
Si	0.005582	-0.068685	-0.316328
N	-1.374537	0.181552	0.633656
C	-2.774775	0.164665	0.186431
C	-3.657730	0.173834	1.431683
C	-3.047205	-1.104461	-0.618050
C	-3.070946	1.396858	-0.670029
O	0.037432	-0.339601	-1.816354
C	2.765250	-0.067918	0.308583
C	3.068967	0.937011	-0.801527
C	3.072983	-1.485332	-0.176106
C	3.614619	0.255835	1.536058
H	1.210369	-0.005528	1.702219
H	-1.255061	0.578444	1.553238
H	-3.464235	-0.697339	2.060259
H	-3.494593	1.071872	2.034168
H	-4.712298	0.158256	1.156214
H	-2.844283	-1.992949	-0.018218
H	-4.091908	-1.138980	-0.929942
H	-2.428300	-1.146255	-1.513967
H	-2.877023	2.315595	-0.113665
H	-4.113589	1.413960	-0.992028
H	-2.443867	1.400402	-1.562622
H	2.471798	0.734118	-1.690560
H	4.120826	0.885758	-1.086621
H	2.858350	1.954729	-0.469268
H	4.124609	-1.589365	-0.449526
H	2.472554	-1.730918	-1.053061
H	2.855598	-2.219708	0.601734
H	4.676313	0.195750	1.297505
H	3.411527	1.263762	1.902541
H	3.423850	-0.449645	2.348931

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	C9	1.471352
N1	H13	1.008176
N1	Si2	1.693910
Si2	O8	1.524627
Si2	N3	1.694053
N3	H14	1.008677
N3	C4	1.470021
C4	C5	1.526547
C4	C6	1.527118
C4	C7	1.529556
C5	H16	1.093652
C5	H15	1.091554
C5	H17	1.090064
C6	H18	1.091048
C6	H20	1.089705
C6	H19	1.090813
C7	H21	1.091432
C7	H23	1.090854
C7	H22	1.091366
C9	C11	1.529276
C9	C12	1.527396
C9	C10	1.527897
C10	H26	1.091103
C10	H25	1.091015
C10	H24	1.090026
C11	H27	1.091558
C11	H28	1.090815
C11	H29	1.091604
C12	H30	1.089822
C12	H31	1.091546
C12	H32	1.093095

Total SCF energy

	Value	Units
Total Energy	-789.51849007	Eh
Nuclear Repulsion	880.04206437	Eh
Electronic Energy	-1669.56055444	Eh
One Electron Energy	-2829.11352317	Eh
Two Electron Energy	1159.55296872	Eh
Potential Energy	-1577.34578799	Eh
Kinetic Energy	787.82729792	Eh
Virial Ratio	2.00214665
MP2 Energy	-790.66681631	Eh

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-0.09310	0.05090	-0.04220
y	0.94009	-0.58377	0.35632
z	4.48035	-2.56133	1.91902
μ [Debye]			4.96228

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-789.51849007	Eh
Dispersion correction	-0.02219394	Eh
Final Single Point Energy	-790.68901026	Eh
Nuclear Repulsion	880.04206437	Eh
MP2 Energy	-790.66681631	Eh

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