SP_B12

Title:	SP_B12
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/484579
Program:	Orca 6.1.x - STABLE
Author:	Garcia Padilla, Eduardo
Formula:	C17H17
Calculation type:	Single point
Method:	DFT ( wb97x-d3bj )

JOB |

Atomic coordinates [Å]

34
SP_B12
C	-0.103391	-2.998792	-0.288566
C	0.704242	-2.529567	0.772740
C	1.190548	-1.255984	0.755026
C	0.900497	-0.369338	-0.328760
C	0.083148	-0.855364	-1.395438
C	-0.399078	-2.129402	-1.368010
H	0.937820	-3.182138	1.604250
H	1.808377	-0.895254	1.570578
H	-0.152294	-0.210184	-2.232225
H	-1.016654	-2.496606	-2.178976
C	1.423129	0.903548	-0.299672
H	2.038509	1.160389	0.560938
H	2.136916	2.497006	-1.483418
H	0.707333	1.700396	-2.169599
C	0.306107	2.979638	-0.454291
C	-1.050692	2.705544	-0.303198
C	0.856250	4.107169	0.148128
C	-1.859508	3.570889	0.419587
H	-1.481930	1.820707	-0.761759
C	0.046790	4.969537	0.874486
H	1.913270	4.324502	0.032513
C	-1.310349	4.702587	1.010077
H	-2.918160	3.362668	0.521866
H	0.475145	5.855158	1.329146
H	-1.941293	5.378989	1.574859
C	1.187554	2.012349	-1.244568
C	-0.641969	-4.351773	-0.309007
C	0.167587	-5.501906	0.286868
C	-1.038062	-5.033522	0.999147
H	-1.245850	-4.590978	-1.174616
H	1.142872	-5.257421	0.688325
H	0.120154	-6.433625	-0.261458
H	-1.936703	-5.634681	0.953730
H	-0.920250	-4.456156	1.907364

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

MOLECULAR INFO


Multiplicity	1
Charge	1

Bond distances

Atom1	Atom2	Distance
C1	C27	1.456380
C1	C6	1.417205
C1	C2	1.413794
C2	C3	1.363386
C2	H7	1.082505
C3	H8	1.084880
C3	C4	1.429987
C4	C11	1.376310
C4	C5	1.429015
C5	H9	1.082545
C5	C6	1.362522
C6	H10	1.083469
C11	H12	1.088719
C11	C26	1.475725
H13	C26	1.092351
H14	C26	1.087938
C15	C17	1.391723
C15	C26	1.528769
C15	C16	1.392430
C16	C18	1.387596
C16	H19	1.085901
C17	H21	1.085307
C17	C20	1.387984
C18	H23	1.083772
C18	C22	1.389602
C20	C22	1.389775
C20	H24	1.083757
C22	H25	1.083784
C27	H30	1.082206
C27	C29	1.527396
C27	C28	1.527499
C28	H32	1.082133
C28	H31	1.082646
C28	C29	1.476589
C29	H34	1.082631
C29	H33	1.082132

Total SCF energy

	Value	Units
Total Energy	-658.25036548939045	Eh
Nuclear Repulsion	1050.19734640220054	Eh
Electronic Energy	-1708.44771322951783	Eh
One Electron Energy	-2953.43535555028711	Eh
Two Electron Energy	1244.98764232076928	Eh
Potential Energy	-1313.45258998580630	Eh
Kinetic Energy	655.20222449641585	Eh
Virial Ratio	2.00465221404783

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment SCF

	NUC	ELEC	TOTAL
x	-0.688572540	1.262630254	0.574057714
y	-6.909454231	5.457019901	-1.452434330
z	1.044677284	-1.179061166	-0.134383882
μ [Debye]			3.984357971

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-658.25036549	Eh
Dispersion correction	-0.07676372	Eh
Final Single Point Energy	-658.32712921	Eh
Nuclear Repulsion	1050.1973464	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License