/DFT/TRA TRA_Conformer9

Title:	/DFT/TRA TRA_Conformer9
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/485214
Program:	Orca 6.0.1 - RELEASE
Author:	McLachlan, Dawson
Formula:	C16H26NO2
Calculation type:	Geometry optimization Minimum
Method:	DFT ( wB97X-D3BJ Grid 0.1 )

JOB |

Atomic coordinates [Å]

45
/DFT/TRA TRA_Conformer9
C	-3.288284	1.674817	-0.572623
C	-2.875937	0.804564	0.429944
C	-1.557703	0.338417	0.452762
C	-0.639748	0.738707	-0.502845
C	-1.061908	1.613015	-1.512119
C	-2.369564	2.064804	-1.539687
H	-4.301165	2.049131	-0.611509
H	-1.307539	-0.337885	1.257763
H	-0.377017	1.952566	-2.279134
H	-2.684515	2.741932	-2.324688
O	-3.666538	0.345208	1.424814
C	-5.014975	0.795187	1.465080
H	-5.062098	1.881543	1.577518
H	-5.556422	0.492744	0.564711
H	-5.463013	0.320554	2.334525
C	0.790338	0.200963	-0.566156
C	1.817984	1.323188	-0.754091
C	1.172933	-0.668303	0.652556
C	1.963539	2.185652	0.497273
H	1.540683	1.931402	-1.613788
H	2.781943	0.871831	-1.006971
C	1.389844	0.195139	1.909350
H	0.349386	-1.356464	0.850433
C	2.387986	1.331155	1.688606
H	1.009205	2.674027	0.716431
H	2.691275	2.977854	0.313662
H	0.433259	0.629038	2.202162
H	1.706249	-0.447624	2.735274
H	3.395569	0.935733	1.518471
H	2.446825	1.937907	2.593819
O	0.862493	-0.678389	-1.730718
H	0.207834	-0.393391	-2.373228
C	2.425291	-1.513339	0.407889
H	2.752278	-1.991307	1.332703
H	3.247574	-0.909688	0.030616
N	2.207449	-2.610859	-0.600342
C	1.420223	-3.745682	-0.051787
H	1.979651	-4.199118	0.765354
H	0.461275	-3.382948	0.307190
H	1.259247	-4.476080	-0.842162
C	3.493747	-3.079449	-1.177463
H	3.294568	-3.867152	-1.901346
H	3.985182	-2.241606	-1.667645
H	4.122271	-3.463684	-0.374976
H	1.649274	-2.145393	-1.338908

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	1.390148
C1	C6	1.389730
C1	H7	1.080533
C2	C3	1.398411
C2	O11	1.351231
C3	C4	1.384218
C3	H8	1.080737
C4	C5	1.400453
C4	C16	1.529158
C5	C6	1.383777
C5	H9	1.082905
C6	H10	1.083477
O11	C12	1.422106
C12	H13	1.093175
C12	H14	1.093298
C12	H15	1.087175
C16	C18	1.545076
C16	O31	1.461051
C16	C17	1.533220
C17	C19	1.526742
C17	H20	1.088990
C17	H21	1.094024
C18	C22	1.540167
C18	C33	1.530473
C18	H23	1.091307
C19	H26	1.091282
C19	C24	1.526301
C19	H25	1.094209
C22	C24	1.528250
C22	H28	1.093347
C22	H27	1.090441
C24	H29	1.095686
C24	H30	1.091339
O31	H32	0.960532
C33	H35	1.087602
C33	N36	1.506166
C33	H34	1.091171
N36	C37	1.486089
N36	H45	1.036194
N36	C41	1.485667
C37	H38	1.089166
C37	H40	1.088158
C37	H39	1.086288
C41	H42	1.088189
C41	H43	1.088011
C41	H44	1.089341

Total SCF energy

	Value	Units
Total Energy	-830.96458036765534	Eh
Nuclear Repulsion	1573.88051719948271	Eh
Electronic Energy	-2404.84509405664903	Eh
One Electron Energy	-4233.81865119086433	Eh
Two Electron Energy	1828.97355713421507	Eh
Potential Energy	-1658.22850306071882	Eh
Kinetic Energy	827.26392269306348	Eh
Virial Ratio	2.00447337007342

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment SCF

	NUC	ELEC	TOTAL
x	13.504527352	-11.368284733	2.136242620
y	-7.479057065	4.751124611	-2.727932454
z	2.641510099	-3.264014279	-0.622504180
μ [Debye]			8.947944701

Quadrupole moment

	NUC	ELEC	TOTAL
xx	3268.061672699	-3317.310536245	-49.248863546
yy	1669.698413203	-1726.766369184	-57.067955980
zz	754.652352782	-831.695046319	-77.042693537
xy	-1085.417080055	1064.460408609	-20.956671446
xz	-244.257223137	240.697159873	-3.560063264
yz	119.930692252	-117.818052648	2.112639604


1/3 trace	-61.119838
Anisotropy	44.556378

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-830.96458037	Eh
Dispersion correction	-0.09564561	Eh
Final Single Point Energy	-831.06034041	Eh
Nuclear Repulsion	1573.8805172	Eh
Zero point vibrational energy	0.40976858	Eh


Total enthalpy	-830.63194523	Eh
Electronic entropy	0	Eh
Vibrational entropy	0.02784103	Eh
Rotational entropy	0.01602944	Eh
Translational entropy	0.02024821	Eh
Final entropy	0.06411869	Eh
Final Gibbs free energy	-830.69344657	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License