/housane_references REF13_opt

Title:	/housane_references REF13_opt
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/479097
Program:	Orca 6.1.0 - RELEASE
Author:	Hölter, Niklas
Formula:	C13H14N2O2
Calculation type:	Geometry optimization Minimum
Method:	DFT ( M062X )

JOB |

Atomic coordinates [Å]

31
/housane_references REF13_opt
C	-1.789344	-2.497826	0.691121
C	-1.121419	-1.407891	1.066829
C	-1.285031	-0.123421	0.330429
C	-1.397386	-0.112839	-1.062914
C	-1.557002	1.078279	-1.757693
C	-1.605326	2.287035	-1.073367
C	-1.494097	2.291603	0.311872
C	-1.332241	1.099504	1.005637
C	-0.166117	-1.452825	2.235616
C	1.312934	-1.474447	1.810091
C	1.727970	-0.295213	0.975825
C	1.808889	-0.321817	-0.469252
O	1.995501	0.890814	-1.007270
C	2.059701	0.935716	-2.435297
O	1.712765	-1.336744	-1.127390
N	1.837841	0.875544	1.547728
N	1.926279	1.862359	2.061175
H	-2.481481	-2.482957	-0.142016
H	-1.668240	-3.435093	1.221069
H	-1.329886	-1.047134	-1.606614
H	-1.631332	1.062367	-2.838042
H	-1.723294	3.216970	-1.614739
H	-1.533061	3.226378	0.857147
H	-1.250718	1.126805	2.085246
H	-0.329048	-0.598137	2.896556
H	-0.361292	-2.350517	2.823287
H	1.939994	-1.539952	2.700492
H	1.507629	-2.359037	1.203527
H	1.135217	0.549412	-2.862104
H	2.904712	0.350077	-2.793737
H	2.186883	1.982989	-2.691189

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

MOLECULAR INFO


Multiplicity	1
Charge	0

Bond distances

Atom1	Atom2	Distance
C1	H19	1.083504
C1	C2	1.332381
C1	H18	1.083232
C2	C3	1.489603
C2	C9	1.510193
C3	C4	1.397906
C3	C8	1.397741
C4	H20	1.083085
C4	C5	1.388149
C5	H21	1.083020
C5	C6	1.389866
C6	C7	1.389705
C6	H22	1.082488
C7	C8	1.388743
C7	H23	1.082888
C8	H24	1.083027
C9	H26	1.090551
C9	C10	1.539198
C9	H25	1.092648
C10	C11	1.502946
C10	H27	1.091013
C10	H28	1.090103
C11	N16	1.307600
C11	C12	1.447585
C12	O15	1.213451
C12	O13	1.339687
O13	C14	1.430174
C14	H31	1.085558
C14	H29	1.089066
C14	H30	1.088805
N16	N17	1.115909

Solvation input


CPCM Dielectric	-0.01551557739283Eh
Parameters:
Epsilon	36.7630
Refrac	1.3442
Epsilon function type	CPCM
Radii (Å):
C	2.0400
O	1.8240
N	1.8600
H	1.3200

Total SCF energy

	Value	Units
Total Energy	-763.69061989285353	Eh
Nuclear Repulsion	1237.84724853938542	Eh
Electronic Energy	-2001.52236352576870	Eh
One Electron Energy	-3494.48201170078619	Eh
Two Electron Energy	1492.95964817501749	Eh
Potential Energy	-1524.00450681789835	Eh
Kinetic Energy	760.31388692504470	Eh
Virial Ratio	2.00444123542379

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment SCF

	NUC	ELEC	TOTAL
x	-5.329724811	5.353589871	0.023865061
y	-3.804818916	4.347886954	0.543068038
z	-2.739491738	3.238969054	0.499477315
μ [Debye]			1.876408280

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-763.69061989	Eh
Dispersion correction	-0.00207483	Eh
Final Single Point Energy	-763.69717975	Eh
CPCM Dielectric	-0.01551558	Eh
Nuclear Repulsion	1237.84724854	Eh
Zero point vibrational energy	0.25084453	Eh


Total enthalpy	-763.42947456	Eh
Electronic entropy	0	Eh
Vibrational entropy	0.02308481	Eh
Rotational entropy	0.01532624	Eh
Translational entropy	0.02005251	Eh
Final entropy	0.05846356	Eh
Final Gibbs free energy	-763.48793812	Eh

Report data

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