Si_21_P_1_21_F_1_P_1_21_F_1_opt_orca

Title:	Si_21_P_1_21_F_1_P_1_21_F_1_opt_orca
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/488411
Program:	Orca 5.0.4 - RELEASE
Author:	Mulks, Florian: Barrera, Yoshio
Formula:	C6H16FN2Si
Calculation type:	Geometry optimization
Method:	DFT ( PBEh-3c )

JOB |

Atomic coordinates [Å]

26
Si_21_P_1_21_F_1_P_1_21_F_1_opt_orca
N	1.808408	0.255042	0.271510
C	3.157978	-0.117134	0.747290
C	3.982529	-0.762376	-0.347238
Si	0.374138	-0.413266	0.716909
F	0.470740	-1.546226	1.804115
N	-1.108929	-0.001988	0.147851
C	-2.351454	-0.705531	0.532411
C	-2.794086	-1.712525	-0.511266
C	-1.272270	1.120414	-0.797645
C	-1.654021	2.416713	-0.109190
H	1.818380	0.970883	-0.443266
H	3.636655	0.788473	1.120029
H	3.055324	-0.788531	1.598466
H	4.977394	-0.994615	0.029966
H	3.531191	-1.691437	-0.693610
H	4.105964	-0.099970	-1.204188
H	-3.117074	0.055412	0.691787
H	-2.210769	-1.194943	1.496204
H	-2.959471	-1.254813	-1.486167
H	-2.064966	-2.513911	-0.630376
H	-3.735713	-2.166949	-0.206041
H	-2.029849	0.828758	-1.526331
H	-0.355809	1.251661	-1.378267
H	-0.874581	2.757899	0.572542
H	-1.809855	3.197822	-0.852327
H	-2.579756	2.321437	0.456833

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	1.478587
N1	H11	1.011648
N1	Si4	1.643821
C2	H12	1.090041
C2	H13	1.088950
C2	C3	1.514666
C3	H14	1.089024
C3	H15	1.089419
C3	H16	1.090129
Si4	F5	1.573196
Si4	N6	1.640873
N6	C9	1.476628
N6	C7	1.478759
C7	H18	1.090052
C7	C8	1.516318
C7	H17	1.091150
C8	H21	1.089185
C8	H20	1.089965
C8	H19	1.089626
C9	C10	1.516606
C9	H22	1.090859
C9	H23	1.092817
C10	H24	1.090272
C10	H26	1.089240
C10	H25	1.089343

Total SCF energy

	Value	Units
Total Energy	-735.69162059	Eh
Nuclear Repulsion	675.81601283	Eh
Electronic Energy	-1411.50763342	Eh
One Electron Energy	-2336.12182286	Eh
Two Electron Energy	924.61418944	Eh
Potential Energy	-1467.24662837	Eh
Kinetic Energy	731.55500778	Eh
Virial Ratio	2.00565455

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	-2.52840	2.76162	0.23323
y	5.67807	-5.06755	0.61052
z	-8.48152	8.05616	-0.42536
μ [Debye]			1.98205

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-735.69162059	Eh
Dispersion correction	-0.01374264	Eh
Final Single Point Energy	-735.66384881	Eh
Nuclear Repulsion	675.81601283	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License