/DFT/ODV ODV_Conformer15

Title:	/DFT/ODV ODV_Conformer15
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/485203
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_Conformer15
C	0.742983	0.088463	-0.143124
H	0.846657	0.443420	-1.168699
C	1.647192	-1.136672	0.049201
H	2.636012	-1.005432	-0.387658
H	1.755230	-1.353016	1.109721
C	-0.709665	-0.298240	0.059581
C	-1.160193	-0.890730	1.246015
C	-1.634194	-0.106219	-0.963210
C	-2.481511	-1.270459	1.400642
H	-0.473546	-1.023341	2.072959
C	-2.965057	-0.474857	-0.820037
H	-1.319810	0.358688	-1.892365
C	-3.394137	-1.060247	0.366924
H	-2.830894	-1.717115	2.323099
H	-3.667004	-0.302472	-1.628982
C	1.233397	1.240752	0.773679
C	2.628481	1.737548	0.365784
C	0.256419	2.418892	0.750422
C	2.643852	2.476234	-0.973906
H	3.346548	0.914035	0.375258
H	2.957734	2.428519	1.149194
C	0.243745	3.158024	-0.588743
H	-0.741918	2.074215	1.023620
H	0.576986	3.118446	1.531361
C	1.644366	3.632468	-0.974299
H	2.410214	1.787339	-1.794019
H	3.652220	2.846355	-1.170315
H	-0.155752	2.507303	-1.373686
H	-0.439428	4.007121	-0.524173
H	1.975866	4.388853	-0.254961
H	1.625882	4.116836	-1.952808
O	1.291495	0.671391	2.085037
H	1.455351	1.373149	2.719069
O	-4.672144	-1.449294	0.580643
H	-5.224525	-1.229420	-0.173913
N	1.052923	-2.362831	-0.586801
C	1.087470	-2.305661	-2.073438
H	0.616150	-3.201246	-2.472944
H	0.545242	-1.425438	-2.406471
H	2.127009	-2.255161	-2.392800
C	1.685413	-3.607946	-0.072757
H	1.557103	-3.646507	1.006734
H	1.208771	-4.468179	-0.538646
H	2.745132	-3.588634	-0.321347
H	0.066745	-2.352360	-0.302169

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	H2	1.090205
C1	C6	1.516844
C1	C3	1.534776
C1	C16	1.552032
C3	H5	1.087741
C3	H4	1.088960
C3	N36	1.503702
C6	C8	1.392023
C6	C7	1.400588
C7	C9	1.383468
C7	H10	1.083008
C8	H12	1.085498
C8	C11	1.388376
C9	C13	1.394865
C9	H14	1.082819
C11	H15	1.084822
C11	C13	1.391283
C13	O34	1.352899
C16	C17	1.536048
C16	O32	1.430806
C16	C18	1.530699
C17	H20	1.092650
C17	H21	1.095253
C17	C19	1.529922
C18	H24	1.096360
C18	H23	1.090924
C18	C22	1.529653
C19	H26	1.096243
C19	H27	1.091958
C19	C25	1.528349
C22	H29	1.091724
C22	H28	1.095067
C22	C25	1.528231
C25	H30	1.095198
C25	H31	1.091986
O32	H33	0.959849
O34	H35	0.960637
N36	C37	1.488137
N36	C41	1.488152
N36	H45	1.026485
C37	H40	1.088661
C37	H39	1.086147
C37	H38	1.088035
C41	H44	1.088657
C41	H42	1.087774
C41	H43	1.088228

Total SCF energy

	Value	Units
Total Energy	-830.97689242451577	Eh
Nuclear Repulsion	1590.24352972808015	Eh
Electronic Energy	-2421.22042739459357	Eh
One Electron Energy	-4266.41415096554556	Eh
Two Electron Energy	1845.19372357095222	Eh
Potential Energy	-1658.16999205720526	Eh
Kinetic Energy	827.19309963268950	Eh
Virial Ratio	2.00457425574936

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment SCF

	NUC	ELEC	TOTAL
x	16.539395461	-15.214463523	1.324931938
y	2.549405772	-4.899662485	-2.350256714
z	-7.663565566	6.250906864	-1.412658702
μ [Debye]			7.740914616

Quadrupole moment

	NUC	ELEC	TOTAL
xx	2364.422122335	-2429.920162210	-65.498039876
yy	2174.720493376	-2232.915033372	-58.194539996
zz	640.764916226	-716.213424609	-75.448508383
xy	637.017055655	-641.874116597	-4.857060942
xz	-196.048788947	199.050106138	3.001317191
yz	10.403488648	-3.822777193	6.580711455


1/3 trace	-66.380363
Anisotropy	21.277695

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-830.97689242	Eh
Dispersion correction	-0.09811841	Eh
Final Single Point Energy	-831.07501043	Eh
Nuclear Repulsion	1590.24352973	Eh
Zero point vibrational energy	0.40994479	Eh


Total enthalpy	-830.64522689	Eh
Electronic entropy	0	Eh
Vibrational entropy	0.02760405	Eh
Rotational entropy	0.0159781	Eh
Translational entropy	0.02024821	Eh
Final entropy	0.06383036	Eh
Final Gibbs free energy	-830.70905983	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License