Meprobamate_0a

Title:	Meprobamate_0a
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/285270
Program:	Orca 5.0.3 - RELEASE
Author:	Ieritano, Christian: Haack, Alexander
Formula:	C9H19N2O4
Calculation type:	Geometry optimization Minimum
Method:	( Grid 0.1 )

JOB |

Atomic coordinates [Å]

34
Meprobamate_0a
O	-0.894144	1.429397	0.466905
O	1.850896	-1.430571	-0.645906
O	1.097937	2.435465	-0.028305
O	2.647098	0.566400	0.079744
N	-0.825461	3.524526	-0.223272
N	3.944890	-1.263600	0.028716
C	-0.484581	-0.983654	0.116724
C	-1.862328	-1.010161	-0.579415
C	-0.375627	0.206525	1.069371
C	0.558578	-0.923634	-1.010486
C	-0.271243	-2.245833	0.958334
C	-3.091926	-0.907592	0.319146
C	-4.382081	-1.036939	-0.481456
C	-0.163783	2.425696	0.082550
C	2.790935	-0.632357	-0.171834
H	-1.904689	-0.206903	-1.322646
H	-1.919122	-1.943779	-1.146054
H	-1.020032	0.059460	1.932430
H	0.639511	0.376806	1.422631
H	0.246802	-1.585124	-1.815782
H	0.663717	0.078461	-1.430583
H	0.670211	-2.217342	1.507384
H	-0.253000	-3.128383	0.319235
H	-1.074595	-2.371728	1.682018
H	-3.096631	0.048364	0.849140
H	-3.066258	-1.686663	1.084230
H	-4.435426	-2.000912	-0.989519
H	-4.456011	-0.257434	-1.242081
H	-5.255342	-0.954566	0.164332
H	-1.820231	3.569271	-0.093537
H	-0.323746	4.325059	-0.565209
H	4.049781	-2.229974	-0.218718
H	4.728920	-0.743867	0.376802
H	1.655373	1.550405	0.026040

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

MOLECULAR INFO


Multiplicity	1
Charge	1

Bond distances

Atom1	Atom2	Distance
O1	C9	1.458506
O1	C14	1.293742
O2	C10	1.435266
O2	C15	1.321198
O3	C14	1.266618
O3	H34	1.047387
O4	C15	1.233288
N5	C14	1.318625
N5	H31	1.004735
N5	H30	1.004192
N6	C15	1.330526
N6	H32	1.003048
N6	H33	1.002990
C7	C8	1.543858
C7	C10	1.537005
C7	C11	1.531965
C7	C9	1.528376
C8	C12	1.526382
C8	H16	1.095176
C8	H17	1.093594
C9	H19	1.088252
C9	H18	1.087086
C10	H21	1.091664
C10	H20	1.087784
C11	H22	1.090231
C11	H23	1.089805
C11	H24	1.088551
C12	C13	1.523875
C12	H25	1.093054
C12	H26	1.092229
C13	H28	1.091625
C13	H27	1.090971
C13	H29	1.089226

Total SCF energy

	Value	Units
Total Energy	-764.73896320	Eh
Nuclear Repulsion	1142.79001403	Eh
Electronic Energy	-1907.52897723	Eh
One Electron Energy	-3294.59988172	Eh
Two Electron Energy	1387.07090449	Eh
Potential Energy	-1525.69513782	Eh
Kinetic Energy	760.95617462	Eh
Virial Ratio	2.00497110
Dispersion correction	-0.016669373	Eh

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	-16.14988	16.60726	0.45738
y	-9.41489	10.37584	0.96095
z	0.55135	-0.54974	0.00161
μ [Debye]			2.70510

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-764.7389632	Eh
Nuclear Repulsion	1142.79001403	Eh
Zero point vibrational energy	0.29704337	Eh
Dispersion correction	-0.016669373	Eh

Report data

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