Si_40_R_1_40_R_1_40_sp_orca

Title:	Si_40_R_1_40_R_1_40_sp_orca
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/488671
Program:	Orca 5.0.4 - RELEASE
Author:	Mulks, Florian: Barrera, Yoshio
Formula:	C18H16P2Si
Calculation type:	Single point
Method:	DFT ( DSD-BLYP )

JOB |

Atomic coordinates [Å]

37
Si_40_R_1_40_R_1_40_sp_orca
C	3.348771	-0.750990	-0.368473
P	1.663255	-0.419370	-0.102821
Si	0.971249	1.386142	0.924896
P	-1.050975	0.643304	0.351613
C	-2.294042	1.822779	0.054378
C	-3.650896	1.533333	0.318837
C	-4.600087	2.511449	0.123374
C	-4.218637	3.772694	-0.331484
C	-2.880108	4.069865	-0.588208
C	-1.916822	3.106922	-0.393569
C	-1.615340	-1.014984	0.336312
C	-2.591612	-1.417073	-0.599056
C	-3.000233	-2.732599	-0.625140
C	-2.465473	-3.650546	0.278909
C	-1.505640	-3.260604	1.207445
C	-1.067784	-1.952118	1.238115
C	3.720138	-1.719588	-1.324471
C	5.054407	-1.988068	-1.533730
C	6.022944	-1.303459	-0.802097
C	5.663107	-0.345652	0.148372
C	4.335489	-0.065237	0.369768
H	0.927067	-1.270732	-0.939777
H	-3.947057	0.567975	0.706905
H	-5.639212	2.304335	0.337713
H	-4.971347	4.535400	-0.481418
H	-2.600452	5.051741	-0.943171
H	-0.881465	3.338944	-0.613761
H	-2.998675	-0.713701	-1.314182
H	-3.734449	-3.052907	-1.351338
H	-2.806151	-4.677363	0.260763
H	-1.114968	-3.975696	1.918019
H	-0.358073	-1.643735	1.994777
H	2.970157	-2.251460	-1.896374
H	5.348756	-2.727488	-2.265066
H	7.069751	-1.517734	-0.972069
H	6.427171	0.173598	0.709543
H	4.065122	0.676110	1.112204

Atom		x	y	z	BASIS SET
Atom		x	y	z	TYPE	(Primitive) / [Contracted]

MOLECULAR INFO


Multiplicity	1
Charge	2

Bond distances

Atom1	Atom2	Distance
C1	C21	1.410273
C1	P2	1.738248
C1	C17	1.410683
P2	H22	1.402600
P4	C11	1.751759
P4	C5	1.739174
C5	C6	1.412363
C5	C10	1.411373
C6	C7	1.376910
C6	H23	1.081769
C7	C8	1.393965
C7	H24	1.081026
C8	H25	1.082023
C8	C9	1.394947
C9	H26	1.080873
C9	C10	1.375886
C10	H27	1.083643
C11	C12	1.410566
C11	C16	1.411129
C12	H28	1.082515
C12	C13	1.377774
C13	H29	1.081219
C13	C14	1.394955
C14	H30	1.082009
C14	C15	1.391227
C15	H31	1.081155
C15	C16	1.380143
C16	H32	1.082279
C17	C18	1.377006
C17	H33	1.082789
C18	H34	1.080849
C18	C19	1.393571
C19	H35	1.081947
C19	C20	1.396520
C20	C21	1.374852
C20	H36	1.080892
C21	H37	1.083469

Total SCF energy

	Value	Units
Total Energy	-1664.26286519	Eh
Nuclear Repulsion	1846.47149402	Eh
Electronic Energy	-3510.73435921	Eh
One Electron Energy	-5912.40175579	Eh
Two Electron Energy	2401.66739658	Eh
Potential Energy	-3325.85723652	Eh
Kinetic Energy	1661.59437133	Eh
Virial Ratio	2.00160598
MP2 Energy	-1665.96200918	Eh

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge


2

Dipole moment

	NUC	ELEC	TOTAL
x	-2.70747	2.59445	-0.11302
y	-5.14131	4.90710	-0.23421
z	-3.78114	3.50696	-0.27417
μ [Debye]			0.96051

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1664.26286519	Eh
Dispersion correction	-0.04522486	Eh
Final Single Point Energy	-1666.00723404	Eh
Nuclear Repulsion	1846.47149402	Eh
MP2 Energy	-1665.96200918	Eh

Report data

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