BROMOPRIDE_5

Title:	BROMOPRIDE_5
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/286116
Program:	Orca 5.0.2 - RELEASE
Author:	Ieritano, Christian: Haack, Alexander
Formula:	C14H23BrN3O2
Calculation type:	Geometry optimization Minimum
Method:	DFT ( wB97X-D3 Grid 0.1 )

JOB |

Atomic coordinates [Å]

43
BROMOPRIDE_5
Br	3.621014	-2.244631	-0.173732
O	0.779082	3.057544	0.150437
O	-1.307605	-0.469631	-0.559126
N	-3.818405	-0.417302	0.128866
N	-1.512573	1.741217	-0.216390
N	4.847925	0.555823	0.289735
C	-3.869086	1.065478	0.316252
C	-4.002369	-1.156467	1.412742
C	-4.693508	-0.887050	-0.990507
C	-2.903632	1.790281	-0.617591
C	-3.794801	-2.649078	1.261095
C	-6.174739	-0.899085	-0.671941
C	-0.762237	0.624390	-0.320981
C	0.693962	0.707896	-0.138987
C	1.447691	1.880902	0.080721
C	1.391910	-0.500588	-0.206982
C	2.819618	1.815071	0.218560
C	3.508095	0.594553	0.147992
C	2.751544	-0.572906	-0.069095
C	1.503310	4.263177	0.345216
H	-3.611458	1.283496	1.351160
H	-4.889768	1.402360	0.143413
H	-3.010863	1.412985	-1.638942
H	-3.194349	2.838880	-0.640023
H	-3.261257	-0.743469	2.096586
H	-4.989724	-0.916077	1.807360
H	-4.479986	-0.236131	-1.837456
H	-4.343154	-1.880501	-1.264002
H	-1.014988	2.604780	-0.067443
H	-3.801951	-3.106493	2.248976
H	-2.830333	-2.866606	0.800505
H	-4.579784	-3.125464	0.675427
H	-6.718662	-1.182201	-1.571642
H	-6.548209	0.077338	-0.363601
H	-6.425937	-1.623878	0.101123
H	0.820237	-1.401051	-0.380640
H	3.396261	2.712429	0.386202
H	5.377477	1.394928	0.420282
H	5.341038	-0.314758	0.219398
H	2.031149	4.250885	1.299944
H	0.763930	5.058627	0.352788
H	2.206807	4.430950	-0.471554
H	-2.815647	-0.587190	-0.184649

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

MOLECULAR INFO


Multiplicity	1
Charge	1

Bond distances

Atom1	Atom2	Distance
Br1	C19	1.887218
O2	C20	1.419858
O2	C15	1.355133
O3	C13	1.245400
N4	C9	1.496484
N4	C7	1.495433
N4	C8	1.492831
N4	H43	1.064273
N5	C10	1.448591
N5	C13	1.349535
N5	H29	1.007729
N6	C18	1.347863
N6	H39	1.003005
N6	H38	1.000782
C7	C10	1.526271
C7	H22	1.088648
C7	H21	1.088549
C8	C11	1.514585
C8	H26	1.090129
C8	H25	1.089705
C9	C12	1.515148
C9	H27	1.089316
C9	H28	1.088344
C10	H23	1.094079
C10	H24	1.088384
C11	H31	1.090715
C11	H32	1.089105
C11	H30	1.088664
C12	H34	1.089934
C12	H35	1.089061
C12	H33	1.088792
C13	C14	1.469902
C14	C15	1.411496
C14	C16	1.397207
C15	C17	1.380405
C16	C19	1.368520
C16	H36	1.080648
C17	C18	1.403084
C17	H37	1.079756
C18	C19	1.407997
C20	H40	1.090995
C20	H42	1.090949
C20	H41	1.086039

Total SCF energy

	Value	Units
Total Energy	-3436.17178482	Eh
Nuclear Repulsion	2007.98145588	Eh
Electronic Energy	-5444.15324070	Eh
One Electron Energy	-8726.30647184	Eh
Two Electron Energy	3282.15323114	Eh
Potential Energy	-6864.15338602	Eh
Kinetic Energy	3427.98160120	Eh
Virial Ratio	2.00238921
Dispersion correction	-0.020436325	Eh

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	-80.26174	76.15549	-4.10626
y	30.82638	-28.71316	2.11322
z	5.05009	-4.48475	0.56533
μ [Debye]			11.82596

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-3436.17178482	Eh
Final Single Point Energy	-3436.19481949
Nuclear Repulsion	2007.98145588	Eh
Zero point vibrational energy	0.37268425	Eh
Dispersion correction	-0.020436325	Eh


Total enthalpy	-3435.79934348	Eh
Final Gibbs free energy	-3435.87079291	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License