13b_MeCN_hess

Title:	13b_MeCN_hess
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/292207
Program:	Orca 5.0.3 - RELEASE
Author:	Mulks, Florian
Formula:	C15H17N2O2
Calculation type:	Single point Minimum
Method:	DFT ( PBEh-3c )

JOB |

Atomic coordinates [Å]

36
13b_MeCN_hess
C	5.948915	0.232795	-1.131860
O	5.441310	-1.033756	-0.744229
C	4.197108	-1.119175	-0.277557
C	3.755598	-2.402629	0.074056
C	2.485278	-2.586912	0.564652
C	1.605663	-1.504218	0.691331
C	2.054903	-0.228162	0.352055
C	3.338776	-0.028472	-0.121477
C	0.283972	-1.744962	1.270905
N	-0.780891	-0.864819	0.838676
C	-1.767012	-0.542508	1.717358
C	-2.813835	0.237374	1.360812
C	-2.928127	0.732221	0.029289
C	-1.901029	0.333598	-0.873338
C	-0.873966	-0.438669	-0.448554
N	-3.929600	1.508146	-0.348241
C	-3.987465	2.030128	-1.705308
C	-4.999175	1.842018	0.580884
O	0.023736	-2.592811	2.078536
H	6.961313	0.059979	-1.486167
H	5.360356	0.672910	-1.939716
H	5.981622	0.928779	-0.290967
H	4.423840	-3.245698	-0.044455
H	2.160554	-3.583573	0.833310
H	1.421010	0.640106	0.482010
H	3.654135	0.977527	-0.359201
H	-1.663220	-0.920457	2.723322
H	-3.543034	0.473286	2.120251
H	-1.918066	0.611740	-1.915404
H	-0.106790	-0.769526	-1.132202
H	-4.795832	2.749309	-1.775583
H	-4.171810	1.235340	-2.429360
H	-3.062041	2.541210	-1.968347
H	-5.469215	0.942986	0.978919
H	-4.628385	2.445049	1.410450
H	-5.758598	2.412051	0.057351

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	O2	1.418475
C1	H21	1.092124
C1	H22	1.092046
C1	H20	1.086438
O2	C3	1.331585
C3	C4	1.402076
C3	C8	1.396685
C4	C5	1.374175
C4	H23	1.082293
C5	C6	1.400713
C5	H24	1.082107
C6	C9	1.463124
C6	C7	1.394720
C7	C8	1.382909
C7	H25	1.082866
C8	H26	1.080740
C9	N10	1.447552
C9	O19	1.199516
N10	C11	1.359559
N10	C15	1.359128
C11	C12	1.353211
C11	H27	1.079621
C12	C13	1.425093
C12	H28	1.078950
C13	C14	1.424277
C13	N16	1.321944
C14	C15	1.353402
C14	H29	1.078682
C15	H30	1.079537
N16	C18	1.455587
N16	C17	1.455144
C17	H32	1.090836
C17	H33	1.089405
C17	H31	1.084259
C18	H35	1.090556
C18	H34	1.089783
C18	H36	1.084319

Solvation input


CPCM Dielectric	-0.07947611Eh
Parameters:
Epsilon	36.6000
Refrac	1.3440
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	-839.85186942	Eh
Nuclear Repulsion	1353.37557385	Eh
Electronic Energy	-2193.22744327	Eh
One Electron Energy	-3808.26669743	Eh
Two Electron Energy	1615.03925417	Eh
Potential Energy	-1673.37268013	Eh
Kinetic Energy	833.52081071	Eh
Virial Ratio	2.00759556
Dispersion correction	-0.024552444	Eh

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	-9.07477	5.62110	-3.45368
y	14.02134	-10.86916	3.15218
z	-7.43224	6.08525	-1.34699
μ [Debye]			12.36853

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-839.85186942	Eh
Final Single Point Energy	-839.80789677
CPCM Dielectric	-0.07947611	Eh
Nuclear Repulsion	1353.37557385	Eh
Zero point vibrational energy	0.30789773	Eh
Dispersion correction	-0.024552444	Eh


Total enthalpy	-839.48176065	Eh
Final Gibbs free energy	-839.54367082	Eh

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