Si_25_P_1_25_F_1_P_1_25_F_1_sp_orca

Title:	Si_25_P_1_25_F_1_P_1_25_F_1_sp_orca
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/488460
Program:	Orca 5.0.4 - RELEASE
Author:	Mulks, Florian: Barrera, Yoshio
Formula:	C18H16FN2Si
Calculation type:	Single point
Method:	DFT ( DSD-BLYP )

JOB |

Atomic coordinates [Å]

38
Si_25_P_1_25_F_1_P_1_25_F_1_sp_orca
N	1.825313	-0.318915	-1.694387
C	2.347032	-1.131343	-0.634528
C	2.544634	-0.583640	0.623086
C	2.987114	-1.394184	1.656741
C	3.256824	-2.733917	1.424973
C	3.083396	-3.267049	0.155650
C	2.616433	-2.470842	-0.877370
Si	0.406826	0.527989	-1.653414
F	0.107521	1.382285	-2.939036
N	-0.695761	0.589386	-0.424856
C	-1.681278	1.636685	-0.401123
C	-1.277887	2.961934	-0.350192
C	-2.235381	3.965690	-0.343652
C	-3.581399	3.637888	-0.368509
C	-3.974556	2.305992	-0.402029
C	-3.026657	1.297764	-0.425070
C	-0.663961	-0.359484	0.651276
C	-0.655843	0.099513	1.961478
C	-0.569807	-0.816725	2.995373
C	-0.475224	-2.175670	2.724101
C	-0.492875	-2.623864	1.413554
C	-0.606186	-1.716117	0.371742
H	2.352908	-0.335966	-2.560087
H	2.368690	0.470620	0.799600
H	3.132126	-0.971756	2.641205
H	3.612173	-3.361363	2.230697
H	3.303869	-4.309118	-0.031114
H	2.455542	-2.893503	-1.861230
H	-0.225676	3.218460	-0.288179
H	-1.925973	5.000888	-0.306628
H	-4.327230	4.420531	-0.356977
H	-5.025165	2.051453	-0.418954
H	-3.328386	0.258707	-0.455887
H	-0.717476	1.159602	2.171105
H	-0.570718	-0.466682	4.018573
H	-0.400731	-2.884991	3.536814
H	-0.435636	-3.681485	1.197632
H	-0.661913	-2.074468	-0.650684

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

MOLECULAR INFO


Multiplicity	1
Charge	1

Bond distances

Atom1	Atom2	Distance
N1	C2	1.433712
N1	H23	1.013945
N1	Si8	1.652583
C2	C3	1.385864
C2	C7	1.387734
C3	H24	1.083318
C3	C4	1.386078
C4	C5	1.386126
C4	H25	1.081038
C5	H26	1.081274
C5	C6	1.387620
C6	H27	1.081387
C6	C7	1.385327
C7	H28	1.082824
Si8	F9	1.572332
Si8	N10	1.651915
N10	C17	1.435070
N10	C11	1.438278
C11	C16	1.387619
C11	C12	1.386219
C12	C13	1.387214
C12	H29	1.084804
C13	C14	1.385582
C13	H30	1.081082
C14	H31	1.081169
C14	C15	1.389116
C15	C16	1.384040
C15	H32	1.081136
C16	H33	1.082418
C17	C18	1.388299
C17	C22	1.386337
C18	H34	1.082373
C18	C19	1.384136
C19	C20	1.388980
C19	H35	1.081420
C20	H36	1.081290
C20	C21	1.385180
C21	C22	1.386440
C21	H37	1.080954
C22	H38	1.084839

Total SCF energy

	Value	Units
Total Energy	-1191.52425887	Eh
Nuclear Repulsion	1884.75752738	Eh
Electronic Energy	-3076.28178625	Eh
One Electron Energy	-5353.70799120	Eh
Two Electron Energy	2277.42620494	Eh
Potential Energy	-2380.40902949	Eh
Kinetic Energy	1188.88477061	Eh
Virial Ratio	2.00222014
MP2 Energy	-1193.40456524	Eh

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	-0.48583	0.98811	0.50228
y	-5.43635	5.29152	-0.14484
z	11.87377	-12.42892	-0.55515
μ [Debye]			1.93821

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1191.52425887	Eh
Dispersion correction	-0.039197	Eh
Final Single Point Energy	-1193.44376224	Eh
Nuclear Repulsion	1884.75752738	Eh
MP2 Energy	-1193.40456524	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License