constrB12

Title:	constrB12
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/484727
Program:	Orca 6.1.x - STABLE
Author:	Garcia Padilla, Eduardo
Formula:	C17H17
Calculation type:	Geometry optimization Restricted
Method:	DFT ( wb97x-d3bj )

JOB |

Atomic coordinates [Å]

34
constrB12
C	-0.038353	-3.072717	-0.266058
C	0.292568	-2.612381	1.030221
C	0.714666	-1.330439	1.216430
C	0.836836	-0.423768	0.115020
C	0.497750	-0.901738	-1.190190
C	0.074374	-2.184102	-1.365269
H	0.209552	-3.279220	1.878878
H	0.966352	-0.976414	2.210545
H	0.576384	-0.241014	-2.044026
H	-0.181968	-2.543993	-2.354517
C	1.271723	0.856308	0.358828
H	1.487831	1.110275	1.395596
H	2.428715	2.392116	-0.462700
H	1.338137	1.646880	-1.634518
C	0.395236	3.039984	-0.268063
C	-0.949906	2.821660	-0.551463
C	0.790745	4.230212	0.334373
C	-1.889500	3.800259	-0.256699
H	-1.266330	1.892135	-1.015746
C	-0.149778	5.207046	0.630296
H	1.838748	4.404120	0.556159
C	-1.489751	4.993212	0.334252
H	-2.934611	3.632661	-0.489836
H	0.165675	6.138201	1.086375
H	-2.224123	5.757042	0.561998
C	1.428378	1.969439	-0.598185
C	-0.492410	-4.433553	-0.508804
C	0.059522	-5.581561	0.336085
C	-1.337797	-5.153637	0.541251
H	-0.715092	-4.665017	-1.542195
H	0.801989	-5.326688	1.081560
H	0.249981	-6.500334	-0.202971
H	-2.135028	-5.770054	0.146920
H	-1.591212	-4.594916	1.433241

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	C6	1.417959
C1	C27	1.454980
C1	C2	1.414835
C2	H7	1.082490
C2	C3	1.362430
C3	H8	1.084871
C3	C4	1.431811
C4	C11	1.373741
C4	C5	1.430737
C5	H9	1.082486
C5	C6	1.361748
C6	H10	1.083441
C11	H12	1.089077
C11	C26	1.476305
H13	C26	1.094388
H14	C26	1.089116
C15	C17	1.391402
C15	C26	1.523952
C15	C16	1.391901
C16	H19	1.086140
C16	C18	1.388301
C17	H21	1.085239
C17	C20	1.387933
C18	C22	1.390021
C18	H23	1.083835
C20	C22	1.388847
C20	H24	1.083775
C22	H25	1.083793
C27	H30	1.082155
C27	C29	1.528338
C27	C28	1.528525
C28	C29	1.475707
C28	H32	1.082127
C28	H31	1.082567
C29	H33	1.082148
C29	H34	1.082605

Restrictions in the Geometry Optimization

Total SCF energy

	Value	Units
Total Energy	-658.22673909869900	Eh
Nuclear Repulsion	1037.80971020444395	Eh
Electronic Energy	-1696.03644567296419	Eh
One Electron Energy	-2928.76149259724070	Eh
Two Electron Energy	1232.72504692427651	Eh
Potential Energy	-1313.20174763787122	Eh
Kinetic Energy	654.97500853917222	Eh
Virial Ratio	2.00496466356293

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment SCF

	NUC	ELEC	TOTAL
x	-0.864934017	1.420025343	0.555091326
y	-7.052783416	5.310980115	-1.741803301
z	0.616900636	-0.493547334	0.123353302
μ [Debye]			4.657265635

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-658.2267391	Eh
Dispersion correction	-0.07631419	Eh
Final Single Point Energy	-658.30402375	Eh
Nuclear Repulsion	1037.8097102	Eh

Report data

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