Meprobamate_0c

Title:	Meprobamate_0c
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/285268
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_0c
O	-1.005891	1.402181	0.433717
O	1.943982	-1.380429	-0.635475
O	-1.147806	3.482378	-0.247429
O	2.668656	0.645337	0.069401
N	0.893087	2.611925	-0.053927
N	4.033025	-1.150488	0.040526
C	-0.403983	-0.988898	0.122914
C	-1.775819	-1.116877	-0.572792
C	-0.368579	0.227537	1.047345
C	0.645624	-0.903051	-1.001228
C	-0.121925	-2.210065	1.005113
C	-3.013211	-1.084475	0.320464
C	-4.291090	-1.279402	-0.486726
C	-0.390842	2.465862	0.057285
C	2.863166	-0.541545	-0.164344
H	-1.868002	-0.331170	-1.330429
H	-1.768738	-2.060621	-1.124869
H	-0.981397	0.054808	1.928263
H	0.638755	0.492678	1.361091
H	0.347288	-1.568684	-1.808521
H	0.727665	0.103579	-1.415281
H	0.813661	-2.109260	1.555500
H	-0.046209	-3.107766	0.392201
H	-0.920779	-2.362002	1.728797
H	-3.073807	-0.134137	0.857675
H	-2.948498	-1.865143	1.081332
H	-4.287568	-2.240442	-1.002982
H	-4.406100	-0.499363	-1.241787
H	-5.170324	-1.252384	0.155662
H	1.562066	1.820890	0.027399
H	1.236271	3.513640	-0.343484
H	4.161065	-2.113728	-0.206799
H	4.806298	-0.611306	0.381410
H	-2.075891	3.284909	-0.074407

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	1.470542
O1	C14	1.285069
O2	C10	1.430873
O2	C15	1.330635
O3	C14	1.303514
O3	H34	0.964506
O4	C15	1.225218
N5	C14	1.296987
N5	H30	1.039174
N5	H31	1.007327
N6	C15	1.334674
N6	H32	1.002694
N6	H33	1.002432
C7	C8	1.543476
C7	C10	1.540370
C7	C11	1.532671
C7	C9	1.528247
C8	C12	1.526465
C8	H16	1.095375
C8	H17	1.093386
C9	H19	1.087869
C9	H18	1.086921
C10	H21	1.091547
C10	H20	1.088023
C11	H22	1.090142
C11	H23	1.089615
C11	H24	1.088564
C12	C13	1.523984
C12	H25	1.093348
C12	H26	1.092040
C13	H28	1.091698
C13	H27	1.090931
C13	H29	1.089240

Total SCF energy

	Value	Units
Total Energy	-764.73101745	Eh
Nuclear Repulsion	1135.46570298	Eh
Electronic Energy	-1900.19672043	Eh
One Electron Energy	-3279.92683578	Eh
Two Electron Energy	1379.73011534	Eh
Potential Energy	-1525.67972838	Eh
Kinetic Energy	760.94871093	Eh
Virial Ratio	2.00497051
Dispersion correction	-0.016712835	Eh

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	-13.40175	13.93120	0.52945
y	-11.09828	12.15533	1.05706
z	0.97208	-0.80666	0.16542
μ [Debye]			3.03428

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-764.73101745	Eh
Nuclear Repulsion	1135.46570298	Eh
Zero point vibrational energy	0.29845468	Eh
Dispersion correction	-0.016712835	Eh

Report data

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