SP_TSAB12

Title:	SP_TSAB12
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/484604
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_TSAB12
C	-0.278576	-3.427394	0.125739
C	0.809067	-2.928090	-0.599707
C	1.012770	-1.568697	-0.720564
C	0.128933	-0.661478	-0.125082
C	-0.953717	-1.151472	0.612680
C	-1.149165	-2.512210	0.731477
H	1.506851	-3.609320	-1.071695
H	1.863850	-1.201251	-1.285411
H	-1.632617	-0.476567	1.122355
H	-1.983979	-2.883257	1.315056
C	0.386724	0.766237	-0.294454
H	1.399038	1.053449	-0.570072
H	-0.306180	1.252890	-1.247869
H	-1.538586	1.522731	0.198910
C	-0.207961	3.231405	0.019608
C	-1.281388	4.130258	-0.014193
C	1.105149	3.714170	0.105334
C	-1.045645	5.493780	0.013554
H	-2.298236	3.754896	-0.066531
C	1.333899	5.076465	0.135547
H	1.944065	3.031609	0.176565
C	0.260597	5.963950	0.084654
H	-1.875509	6.189189	-0.015683
H	2.346592	5.453510	0.210915
H	0.446749	7.031545	0.112413
C	-0.511164	1.811542	-0.012513
C	-0.523713	-4.876339	0.281372
C	-0.189096	-5.832899	-0.842950
C	0.638082	-5.839972	0.395654
H	-1.402344	-5.117060	0.867269
H	0.234150	-5.407109	-1.744589
H	-0.877605	-6.651253	-1.009040
H	0.523423	-6.663181	1.088821
H	1.635051	-5.418499	0.353738

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	1.477753
C1	C6	1.400859
C1	C2	1.399480
C2	H7	1.083397
C2	C3	1.379873
C3	C4	1.399576
C3	H8	1.085544
C4	C11	1.460655
C4	C5	1.398756
C5	H9	1.084514
C5	C6	1.379826
C6	H10	1.084046
C11	H12	1.087766
C11	C26	1.406540
C11	H13	1.275126
H14	C26	1.087983
C15	C26	1.452231
C15	C16	1.400473
C15	C17	1.401666
C16	H19	1.085180
C16	C18	1.384029
C17	H21	1.083856
C17	C20	1.381697
C18	H23	1.083108
C18	C22	1.390102
C20	H24	1.083231
C20	C22	1.393627
C22	H25	1.084058
C26	H13	1.371209
C27	C28	1.513630
C27	H30	1.083150
C27	C29	1.513743
C28	H32	1.082282
C28	H31	1.083230
C28	C29	1.489434
C29	H34	1.083210
C29	H33	1.082266

Total SCF energy

	Value	Units
Total Energy	-658.21987786567911	Eh
Nuclear Repulsion	1021.71839801393992	Eh
Electronic Energy	-1679.93827617375200	Eh
One Electron Energy	-2896.59745410615278	Eh
Two Electron Energy	1216.65917793240078	Eh
Potential Energy	-1313.38232637916030	Eh
Kinetic Energy	655.16244851348119	Eh
Virial Ratio	2.00466667367633

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment SCF

	NUC	ELEC	TOTAL
x	0.389421666	-0.504923792	-0.115502126
y	-8.245923598	9.981906510	1.735982912
z	-1.264557264	0.947055661	-0.317501603
μ [Debye]			4.495308048

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-658.21987787	Eh
Dispersion correction	-0.07449235	Eh
Final Single Point Energy	-658.29437021	Eh
Nuclear Repulsion	1021.71839801	Eh

Report data

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