/DFT/TRA TRA_Conformer2

Title:	/DFT/TRA TRA_Conformer2
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/485207
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_Conformer2
C	-3.387701	0.074119	-0.580019
C	-2.774643	0.842308	0.410129
C	-1.387484	0.994256	0.409501
C	-0.601638	0.391553	-0.562454
C	-1.216785	-0.373904	-1.552517
C	-2.597943	-0.520807	-1.552516
H	-4.460256	-0.054454	-0.605774
H	-0.957160	1.609227	1.190834
H	-0.635233	-0.848453	-2.331817
H	-3.072860	-1.106636	-2.331010
O	-3.430109	1.474613	1.404782
C	-4.850142	1.390655	1.432272
H	-5.166957	1.978468	2.290034
H	-5.284456	1.810643	0.521432
H	-5.179901	0.355830	1.557526
C	0.912190	0.575236	-0.514715
C	1.291144	2.049604	-0.692921
C	1.497444	0.029765	0.808841
C	2.793278	2.296190	-0.569452
H	0.756053	2.632494	0.060120
H	0.911125	2.386224	-1.662892
C	3.009932	0.259971	0.885722
H	1.040965	0.621756	1.607553
C	3.332336	1.747423	0.749506
H	2.989381	3.367216	-0.644751
H	3.319217	1.820369	-1.401915
H	3.388086	-0.128428	1.835768
H	3.518979	-0.276504	0.081272
H	4.411052	1.901094	0.812299
H	2.885096	2.293709	1.587281
O	1.549480	-0.207272	-1.549148
H	1.379875	0.194400	-2.405165
C	1.036481	-1.397390	1.109498
H	-0.044895	-1.405922	1.229770
H	1.491802	-1.773990	2.026055
N	1.349929	-2.390060	0.012529
C	0.247616	-3.376153	-0.157422
H	0.509732	-4.065867	-0.957763
H	0.121463	-3.922744	0.776078
H	-0.664160	-2.838154	-0.407514
C	2.649814	-3.084753	0.219615
H	3.435173	-2.348630	0.356958
H	2.569087	-3.712926	1.105459
H	2.863825	-3.700002	-0.652313
H	1.419372	-1.822322	-0.848890

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	H7	1.080541
C1	C6	1.386869
C1	C2	1.395116
C2	C3	1.395456
C2	O11	1.348621
C3	C4	1.387624
C3	H8	1.083443
C4	C16	1.525678
C4	C5	1.394473
C5	H9	1.081993
C5	C6	1.388948
C6	H10	1.083879
O11	C12	1.422778
C12	H15	1.093294
C12	H14	1.093000
C12	H13	1.087038
C16	C18	1.546564
C16	C17	1.532685
C16	O31	1.445167
C17	C19	1.527238
C17	H20	1.092316
C17	H21	1.094793
C18	C22	1.531837
C18	H23	1.093969
C18	C33	1.529592
C19	C24	1.526885
C19	H25	1.091432
C19	H26	1.093623
C22	C24	1.528075
C22	H27	1.093820
C22	H28	1.092737
C24	H29	1.091415
C24	H30	1.095591
O31	H32	0.960662
C33	H35	1.090514
C33	N36	1.512278
C33	H34	1.088077
N36	C41	1.488349
N36	H45	1.034017
N36	C37	1.488743
C37	H39	1.089082
C37	H40	1.087807
C37	H38	1.088557
C41	H43	1.088962
C41	H42	1.085140
C41	H44	1.088389

Total SCF energy

	Value	Units
Total Energy	-830.96925085566102	Eh
Nuclear Repulsion	1592.29119523518739	Eh
Electronic Energy	-2423.26044042930425	Eh
One Electron Energy	-4270.29376143505306	Eh
Two Electron Energy	1847.03332100574903	Eh
Potential Energy	-1658.23671309441579	Eh
Kinetic Energy	827.26746223875466	Eh
Virial Ratio	2.00447471801549

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment SCF

	NUC	ELEC	TOTAL
x	10.819241337	-9.696958131	1.122283206
y	-6.824763043	4.254462746	-2.570300297
z	2.725795263	-2.736170231	-0.010374968
μ [Debye]			7.128857943

Quadrupole moment

	NUC	ELEC	TOTAL
xx	3250.512827338	-3306.790892833	-56.278065495
yy	1527.296045253	-1588.352531681	-61.056486429
zz	567.356437770	-644.737993439	-77.381555669
xy	-371.750049777	363.833577957	-7.916471820
xz	-118.315907882	117.637452609	-0.678455274
yz	101.256568132	-100.865393810	0.391174322


1/3 trace	-64.905369
Anisotropy	23.605101

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-830.96925086	Eh
Dispersion correction	-0.0968491	Eh
Final Single Point Energy	-831.06609382	Eh
Nuclear Repulsion	1592.29119524	Eh
Zero point vibrational energy	0.41008579	Eh


Total enthalpy	-830.63573823	Eh
Electronic entropy	0	Eh
Vibrational entropy	0.02721331	Eh
Rotational entropy	0.01597559	Eh
Translational entropy	0.02024821	Eh
Final entropy	0.06343712	Eh
Final Gibbs free energy	-830.70057702	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License