B12

Title:	B12
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/484530
Program:	Orca 6.1.x - STABLE
Author:	Garcia Padilla, Eduardo
Formula:	C17H17
Calculation type:	Geometry optimization Minimum
Method:	DFT ( wb97x-d3bj )

JOB |

Atomic coordinates [Å]

34
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	-658.22637074331760	Eh
Nuclear Repulsion	1045.34139772357980	Eh
Electronic Energy	-1703.56779202711027	Eh
One Electron Energy	-2943.78745424415456	Eh
Two Electron Energy	1240.21966221704429	Eh
Potential Energy	-1313.11390770810067	Eh
Kinetic Energy	654.88753696478307	Eh
Virial Ratio	2.00509833153034

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment SCF

	NUC	ELEC	TOTAL
x	-0.688572540	1.262138530	0.573565990
y	-6.909454231	5.457681158	-1.451773073
z	1.044677284	-1.175094466	-0.130417182
μ [Debye]			3.981490790

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-658.22637074	Eh
Dispersion correction	-0.07676372	Eh
Final Single Point Energy	-658.3044748	Eh
Nuclear Repulsion	1045.34139772	Eh
Zero point vibrational energy	0.29259284	Eh


Total enthalpy	-657.99650538	Eh
Electronic entropy	0	Eh
Vibrational entropy	0.02040916	Eh
Rotational entropy	0.01580126	Eh
Translational entropy	0.0199964	Eh
Final entropy	0.05620682	Eh
Final Gibbs free energy	-658.0527122	Eh

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