SP_constrA12

Title:	SP_constrA12
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/484629
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_constrA12
C	-0.329094	-2.949576	0.178211
C	0.923726	-2.799906	-0.423852
C	1.587744	-1.586755	-0.395944
C	1.023004	-0.490928	0.252644
C	-0.232821	-0.619352	0.837636
C	-0.892716	-1.838289	0.807636
H	1.393726	-3.643273	-0.916697
H	2.564016	-1.498833	-0.861906
H	-0.695538	0.227657	1.335945
H	-1.863736	-1.932057	1.281397
C	1.757008	0.843782	0.293050
H	1.820164	1.227722	1.310224
H	2.777184	0.688201	-0.072808
H	1.153081	1.505882	-1.678325
C	0.328920	2.893163	-0.314518
C	-0.272021	3.611457	-1.386149
C	0.142865	3.348602	1.020998
C	-1.020239	4.736561	-1.134397
H	-0.129435	3.257722	-2.401587
C	-0.608803	4.471141	1.260658
H	0.591782	2.810328	1.845667
C	-1.184952	5.160096	0.185794
H	-1.478626	5.288835	-1.945049
H	-0.757590	4.827710	2.272236
H	-1.776202	6.047668	0.385988
C	1.086723	1.771363	-0.623852
C	-1.061679	-4.238759	0.168175
C	-0.964382	-5.167789	-1.019355
C	-0.310716	-5.546079	0.268071
H	-2.022654	-4.203342	0.667454
H	-0.334736	-4.853719	-1.843071
H	-1.865282	-5.691044	-1.313081
H	-0.759993	-6.330416	0.863507
H	0.769295	-5.491404	0.332377

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	1.482826
C1	C6	1.395996
C1	C2	1.398012
C2	C3	1.383269
C2	H7	1.084004
C3	H8	1.085338
C3	C4	1.392995
C4	C11	1.523760
C4	C5	1.391332
C5	C6	1.386423
C5	H9	1.086206
C6	H10	1.084491
C11	H12	1.089055
C11	C26	1.466423
C11	H13	1.094905
H14	C26	1.089402
C15	C16	1.423190
C15	C17	1.423251
C15	C26	1.388664
C16	H19	1.084700
C16	C18	1.374434
C17	H21	1.082287
C17	C20	1.372055
C18	C22	1.396215
C18	H23	1.082720
C20	H24	1.082852
C20	C22	1.400692
C22	H25	1.085098
C27	C28	1.510891
C27	H30	1.083516
C27	C29	1.510963
C28	H31	1.083329
C28	H32	1.082447
C28	C29	1.492598
C29	H33	1.082395
C29	H34	1.083304

Total SCF energy

	Value	Units
Total Energy	-658.23834395442600	Eh
Nuclear Repulsion	1043.75019686257588	Eh
Electronic Energy	-1701.98854093002228	Eh
One Electron Energy	-2940.98868425764249	Eh
Two Electron Energy	1239.00014332762021	Eh
Potential Energy	-1313.43039517250349	Eh
Kinetic Energy	655.19205121807749	Eh
Virial Ratio	2.00464946534483

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment SCF

	NUC	ELEC	TOTAL
x	-0.508168688	0.653164307	0.144995620
y	-8.102382783	11.711642535	3.609259752
z	-0.616726210	0.305685378	-0.311040832
μ [Debye]			9.215385342

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-658.23834395	Eh
Dispersion correction	-0.07624959	Eh
Final Single Point Energy	-658.31459354	Eh
Nuclear Repulsion	1043.75019686	Eh

Report data

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