constrA17

Title:	constrA17
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/484708
Program:	Orca 6.1.x - STABLE
Author:	Garcia Padilla, Eduardo
Formula:	C16H17O2
Calculation type:	Geometry optimization Restricted
Method:	DFT ( wb97x-d3bj )

JOB |

Atomic coordinates [Å]

35
constrA17
C	0.018098	-2.745117	0.849555
C	0.044954	-2.783221	-0.573428
C	0.308781	-1.625051	-1.278714
C	0.571852	-0.425890	-0.600766
C	0.519333	-0.384165	0.779716
C	0.255648	-1.548098	1.504766
H	0.345765	-1.646056	-2.359899
H	0.704318	0.541961	1.313963
H	0.238057	-1.506446	2.584914
C	0.873352	0.836848	-1.390415
H	1.847751	1.248010	-1.129172
H	0.896887	0.583928	-2.455618
H	-1.183800	1.483299	-1.585321
C	-0.192579	2.988848	-0.476725
C	-1.399048	3.734581	-0.374797
C	0.991827	3.494867	0.125726
C	-1.418109	4.936941	0.291649
H	-2.300607	3.341438	-0.832174
C	0.960190	4.694436	0.792935
H	1.915218	2.933781	0.063255
C	-0.240011	5.410641	0.872030
H	-2.332898	5.510886	0.369823
H	1.855831	5.088989	1.256396
H	-0.254431	6.358358	1.400109
C	-0.220120	1.788750	-1.180188
O	-0.241294	-3.916947	1.447843
C	-0.264060	-3.947597	2.871941
H	0.706255	-3.654938	3.283417
H	-1.049848	-3.295251	3.263866
H	-0.478643	-4.979242	3.140635
O	-0.188150	-3.988044	-1.120642
C	-0.166160	-4.088466	-2.539507
H	-0.937553	-3.455211	-2.988730
H	0.817639	-3.818462	-2.935431
H	-0.375211	-5.131440	-2.765646

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	C2	1.423746
C1	C6	1.385130
C1	O26	1.341051
C2	C3	1.381445
C2	O31	1.343644
C3	C4	1.402429
C3	H7	1.082021
C4	C5	1.382111
C4	C10	1.519525
C5	H8	1.085057
C5	C6	1.396412
C6	H9	1.081094
C10	H11	1.089383
C10	H12	1.095071
C10	C25	1.464921
H13	C25	1.089088
C14	C25	1.391350
C14	C15	1.421997
C14	C16	1.421907
C15	C17	1.374839
C15	H18	1.084695
C16	C19	1.373002
C16	H20	1.082299
C17	H22	1.082757
C17	C21	1.396119
C19	H23	1.082885
C19	C21	1.399889
C21	H24	1.085008
O26	C27	1.424610
C27	H30	1.087444
C27	H29	1.093903
C27	H28	1.093834
O31	C32	1.422584
C32	H33	1.094468
C32	H35	1.087491
C32	H34	1.094312

Restrictions in the Geometry Optimization

Total SCF energy

	Value	Units
Total Energy	-770.60400900062223	Eh
Nuclear Repulsion	1203.33795081898165	Eh
Electronic Energy	-1973.94192388068768	Eh
One Electron Energy	-3414.65059607894909	Eh
Two Electron Energy	1440.70867219826141	Eh
Potential Energy	-1537.69541277329517	Eh
Kinetic Energy	767.09140377267283	Eh
Virial Ratio	2.00457912213678

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment SCF

	NUC	ELEC	TOTAL
x	0.297860741	-0.487269450	-0.189408710
y	-0.310140854	4.145886615	3.835745760
z	-0.409664500	0.060256399	-0.349408101
μ [Debye]			9.801888674

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-770.604009	Eh
Dispersion correction	-0.07567519	Eh
Final Single Point Energy	-770.68107771	Eh
Nuclear Repulsion	1203.33795082	Eh

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