Norsetraline_0a

Title:	Norsetraline_0a
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/285214
Program:	Orca 5.0.3 - RELEASE
Author:	Ieritano, Christian: Haack, Alexander
Formula:	C16H16Cl2N
Calculation type:	Geometry optimization Minimum
Method:	DFT ( wB97X-D3 Grid 0.1 )

JOB |

Atomic coordinates [Å]

35
Norsetraline_0a
Cl	2.431181	-2.411770	0.133575
Cl	4.584437	-0.065168	0.211071
N	-0.744065	0.429139	2.129178
C	-1.187184	1.092445	-1.207473
C	-1.698145	2.410563	-0.609219
C	-1.699395	2.396460	0.922563
C	-2.023599	1.021232	1.533971
C	-2.143087	0.010766	-0.756405
C	-2.581111	0.007925	0.570729
C	0.269515	0.792074	-0.856877
C	-2.635759	-0.952092	-1.624693
C	-3.498385	-0.941210	1.006085
C	0.685152	-0.504424	-0.567070
C	1.230445	1.802886	-0.833335
C	-3.541753	-1.906504	-1.184970
C	-3.977550	-1.902317	0.130794
C	2.006726	-0.789277	-0.234914
C	2.546254	1.527105	-0.513284
C	2.948881	0.233867	-0.201249
H	-1.248380	1.166481	-2.295849
H	-1.122300	3.264842	-0.961746
H	-2.715330	2.558841	-0.972349
H	-0.731720	2.740491	1.298299
H	-2.430013	3.114339	1.291533
H	-2.688260	1.127320	2.390112
H	-2.311706	-0.952310	-2.658530
H	-3.855849	-0.921400	2.030303
H	-0.332747	1.041492	2.830994
H	-0.934156	-0.477211	2.553496
H	-0.016009	-1.328546	-0.608695
H	0.962455	2.822033	-1.077979
H	-3.917213	-2.649109	-1.876593
H	-4.695734	-2.635963	0.471007
H	3.283102	2.318797	-0.501596
H	-0.055255	0.279315	1.376832

Atom		x	y	z	BASIS SET
Atom		x	y	z	TYPE	(Primitive) / [Contracted]

MOLECULAR INFO


Multiplicity	1
Charge	1

Bond distances

Atom1	Atom2	Distance
Cl1	C17	1.717099
Cl2	C19	1.713030
N3	C7	1.530377
N3	H35	1.030985
N3	H29	1.018651
N3	H28	1.018187
C4	C5	1.535065
C4	C10	1.528107
C4	C8	1.512363
C4	H20	1.092606
C5	C6	1.531847
C5	H22	1.090190
C5	H21	1.088883
C6	C7	1.539539
C6	H23	1.093586
C6	H24	1.088711
C7	C9	1.505140
C7	H25	1.089039
C8	C9	1.397554
C8	C11	1.386991
C9	C12	1.389886
C10	C14	1.394877
C10	C13	1.391995
C11	C15	1.387474
C11	H26	1.083434
C12	C16	1.385446
C12	H27	1.084986
C13	C17	1.392130
C13	H30	1.082837
C14	C18	1.381970
C14	H31	1.081818
C15	C16	1.386063
C15	H32	1.082023
C16	H33	1.081559
C17	C19	1.391263
C18	C19	1.389942
C18	H34	1.081600

Total SCF energy

	Value	Units
Total Energy	-1594.34161628	Eh
Nuclear Repulsion	1670.58820943	Eh
Electronic Energy	-3264.92982571	Eh
One Electron Energy	-5483.51701550	Eh
Two Electron Energy	2218.58718979	Eh
Potential Energy	-3183.61384796	Eh
Kinetic Energy	1589.27223168	Eh
Virial Ratio	2.00318975
Dispersion correction	-0.020219633	Eh

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	-32.14659	29.63627	-2.51032
y	14.86959	-13.44052	1.42907
z	2.96287	-0.85314	2.10972
μ [Debye]			9.09199

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1594.34161628	Eh
Final Single Point Energy	-1594.36453698
Nuclear Repulsion	1670.58820943	Eh
Zero point vibrational energy	0.29106239	Eh
Dispersion correction	-0.020219633	Eh


Total enthalpy	-1594.05658304	Eh
Final Gibbs free energy	-1594.11578083	Eh

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