/DFT/ODV ODV_Conformer7

Title:	/DFT/ODV ODV_Conformer7
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/485201
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/ODV ODV_Conformer7
C	0.587847	-0.584504	-0.451890
H	0.696803	-0.893054	-1.494940
C	1.076167	-1.741427	0.429097
H	1.131885	-1.446395	1.474516
H	0.389983	-2.585087	0.353793
C	-0.899411	-0.404162	-0.221899
C	-1.463369	-0.384209	1.053318
C	-1.753530	-0.284903	-1.312752
C	-2.823730	-0.217855	1.238418
H	-0.839772	-0.486883	1.934244
C	-3.119412	-0.113334	-1.147888
H	-1.348864	-0.315144	-2.318840
C	-3.660283	-0.073719	0.133793
H	-3.256869	-0.198048	2.230395
H	-3.763592	-0.016398	-2.015317
C	1.462025	0.699590	-0.350860
C	1.017157	1.774072	-1.352032
C	1.656208	1.301847	1.049355
C	-0.072116	2.727484	-0.855715
H	0.728400	1.294858	-2.291064
H	1.904825	2.377722	-1.577308
C	0.576111	2.282618	1.516085
H	1.808304	0.512259	1.791110
H	2.602185	1.853808	1.011422
C	0.327216	3.364748	0.470876
H	-1.019137	2.199779	-0.733465
H	-0.233266	3.493234	-1.617501
H	-0.360360	1.763353	1.718059
H	0.900662	2.726149	2.460037
H	1.233521	3.966297	0.336047
H	-0.454991	4.043942	0.814872
O	2.763367	0.201297	-0.799456
H	3.367177	0.943054	-0.887364
O	-4.982869	0.090012	0.373316
H	-5.466143	0.175954	-0.452251
N	2.444787	-2.244832	0.053542
C	3.110402	-2.924598	1.193633
H	4.088978	-3.279587	0.876217
H	3.220946	-2.216263	2.012296
H	2.496297	-3.766485	1.510953
C	2.409646	-3.118516	-1.149016
H	1.938614	-2.582367	-1.968020
H	3.429383	-3.380665	-1.423809
H	1.843572	-4.018383	-0.912729
H	2.963851	-1.383897	-0.201187

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	1.515703
C1	H2	1.093173
C1	C16	1.556693
C1	C3	1.533970
C3	H4	1.087681
C3	N36	1.505848
C3	H5	1.090083
C6	C7	1.394498
C6	C8	1.390576
C7	H10	1.084180
C7	C9	1.382938
C8	H12	1.084842
C8	C11	1.386452
C9	C13	1.393123
C9	H14	1.082599
C11	C13	1.391696
C11	H15	1.084803
C13	O34	1.354036
C16	C17	1.534524
C16	O32	1.463908
C16	C18	1.536562
C17	H20	1.093073
C17	H21	1.096858
C17	C19	1.530307
C18	H23	1.093976
C18	H24	1.095889
C18	C22	1.531783
C19	H26	1.090993
C19	H27	1.092090
C19	C25	1.524931
C22	C25	1.524931
C22	H28	1.089682
C22	H29	1.092290
C25	H31	1.091552
C25	H30	1.096097
O32	H33	0.960478
O34	H35	0.960469
N36	H45	1.037074
N36	C41	1.486844
N36	C37	1.484902
C37	H39	1.088195
C37	H38	1.088293
C37	H40	1.089307
C41	H43	1.088162
C41	H42	1.086322
C41	H44	1.089051

Total SCF energy

	Value	Units
Total Energy	-830.97574724430092	Eh
Nuclear Repulsion	1590.14440717671278	Eh
Electronic Energy	-2421.12015936365970	Eh
One Electron Energy	-4266.37609429866461	Eh
Two Electron Energy	1845.25593493500469	Eh
Potential Energy	-1658.16811399166295	Eh
Kinetic Energy	827.19236674736203	Eh
Virial Ratio	2.00457376137526

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment SCF

	NUC	ELEC	TOTAL
x	17.051647843	-14.157547750	2.894100093
y	-1.118850321	-1.159062594	-2.277912916
z	0.818001855	-1.179120388	-0.361118534
μ [Debye]			9.406407374

Quadrupole moment

	NUC	ELEC	TOTAL
xx	2906.617943774	-2959.622855659	-53.004911884
yy	1755.965404676	-1818.455129995	-62.489725319
zz	570.785556734	-647.562380787	-76.776824053
xy	-485.156313453	470.763950612	-14.392362841
xz	-24.514731125	31.293326266	6.778595141
yz	16.385959727	-17.735063296	-1.349103569


1/3 trace	-64.090487
Anisotropy	34.558964

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-830.97574724	Eh
Dispersion correction	-0.09771466	Eh
Final Single Point Energy	-831.07347369	Eh
Nuclear Repulsion	1590.14440718	Eh
Zero point vibrational energy	0.41003977	Eh


Total enthalpy	-830.64375869	Eh
Electronic entropy	0	Eh
Vibrational entropy	0.02725475	Eh
Rotational entropy	0.01598104	Eh
Translational entropy	0.02024821	Eh
Final entropy	0.063484	Eh
Final Gibbs free energy	-830.70723624	Eh

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