Si_18_P_1_18_O_P_1_18_O_sp_orca

Title:	Si_18_P_1_18_O_P_1_18_O_sp_orca
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/488370
Program:	Orca 5.0.4 - RELEASE
Author:	Mulks, Florian: Barrera, Yoshio
Formula:	C12H28N2OSi
Calculation type:	Single point
Method:	DFT ( DSD-BLYP )

JOB |

Atomic coordinates [Å]

44
Si_18_P_1_18_O_P_1_18_O_sp_orca
N	1.626678	-0.415171	0.066505
C	3.067754	-0.125561	0.059301
C	3.439511	0.708746	1.286566
C	3.440919	0.633864	-1.213399
C	3.810053	-1.458808	0.094650
Si	0.352979	0.687519	-0.090392
N	-1.146954	-0.151458	0.019051
C	-1.696402	-0.757402	-1.213509
C	-0.752030	-0.418696	-2.377769
C	-3.071784	-0.213309	-1.610701
C	-1.750837	-2.287171	-1.108855
C	-1.925337	0.116322	1.250884
C	-2.798875	-1.067399	1.672386
C	-0.917239	0.339381	2.389485
C	-2.780704	1.387451	1.147186
O	0.573796	2.187414	-0.269519
H	1.389983	-1.368147	0.294540
H	3.173587	0.186168	2.207106
H	2.914728	1.664319	1.270448
H	4.511155	0.914271	1.313593
H	4.514844	0.824695	-1.246225
H	2.927011	1.593445	-1.259792
H	3.173682	0.057174	-2.100577
H	3.564875	-2.027512	0.995158
H	3.564962	-2.071895	-0.775106
H	4.888156	-1.298596	0.093971
H	-0.677072	0.660647	-2.539955
H	-1.129144	-0.851554	-3.304803
H	0.251436	-0.828843	-2.235514
H	-3.378233	-0.658575	-2.558587
H	-3.040757	0.868095	-1.743765
H	-3.850634	-0.444458	-0.886805
H	-2.038836	-2.727306	-2.065499
H	-0.770784	-2.686637	-0.843130
H	-2.465774	-2.634407	-0.366846
H	-3.277216	-0.840502	2.626065
H	-2.205441	-1.972480	1.802814
H	-3.595524	-1.279580	0.962250
H	-0.258677	-0.520344	2.522483
H	-0.304027	1.236961	2.243661
H	-1.443804	0.500308	3.330729
H	-3.611845	1.276769	0.454726
H	-2.172987	2.229127	0.813654
H	-3.206382	1.641384	2.120246

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	1.469907
N1	H17	1.008061
N1	Si6	1.691996
C2	C5	1.526370
C2	C3	1.529853
C2	C4	1.528314
C3	H18	1.091420
C3	H20	1.091509
C3	H19	1.090310
C4	H22	1.089518
C4	H21	1.091242
C4	H23	1.091362
C5	H26	1.089942
C5	H24	1.092909
C5	H25	1.091980
Si6	O16	1.526608
Si6	N7	1.722109
N7	C12	1.481553
N7	C8	1.479279
C8	C9	1.536900
C8	C11	1.534311
C8	C10	1.531494
C9	H29	1.093344
C9	H27	1.094031
C9	H28	1.090400
C10	H32	1.088146
C10	H31	1.090002
C10	H30	1.091174
C11	H34	1.091186
C11	H33	1.091710
C11	H35	1.087329
C12	C15	1.535635
C12	C14	1.537020
C12	C13	1.530336
C13	H37	1.090113
C13	H36	1.090778
C13	H38	1.088101
C14	H41	1.090463
C14	H40	1.096788
C14	H39	1.091109
C15	H44	1.092030
C15	H43	1.090405
C15	H42	1.087450

Total SCF energy

	Value	Units
Total Energy	-946.22007503	Eh
Nuclear Repulsion	1442.95205521	Eh
Electronic Energy	-2389.17213024	Eh
One Electron Energy	-4161.83991606	Eh
Two Electron Energy	1772.66778583	Eh
Potential Energy	-1890.34505066	Eh
Kinetic Energy	944.12497563	Eh
Virial Ratio	2.00221909
MP2 Energy	-947.74682825	Eh

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-2.40381	1.96060	-0.44321
y	-8.03812	6.15612	-1.88200
z	1.05690	-0.82373	0.23317
μ [Debye]			4.95013

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-946.22007503	Eh
Dispersion correction	-0.0341993	Eh
Final Single Point Energy	-947.78102755	Eh
Nuclear Repulsion	1442.95205521	Eh
MP2 Energy	-947.74682825	Eh

Report data

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