BROMOPRIDE_1

Title:	BROMOPRIDE_1
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/286120
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_1
Br	3.890004	-2.294732	0.508035
O	1.049177	2.942286	-0.329620
O	-1.102658	1.676621	-0.701359
N	-4.841355	-0.473658	0.190570
N	-1.164868	-0.517500	-0.493192
N	5.074929	0.554740	0.601823
C	-3.437970	-0.329315	0.501811
C	-5.298511	-1.855147	0.321586
C	-5.684180	0.477750	0.909918
C	-2.605716	-0.560402	-0.758351
C	-6.516101	-2.165879	-0.531646
C	-5.584756	1.888078	0.354007
C	-0.445621	0.577848	-0.463757
C	0.977528	0.586776	-0.196957
C	1.724981	1.788272	-0.124876
C	1.681584	-0.612272	-0.000831
C	3.074687	1.767931	0.140480
C	3.761059	0.559794	0.343262
C	3.020002	-0.644350	0.260886
C	1.729075	4.197803	-0.280762
H	-3.111193	-1.015946	1.299028
H	-3.241283	0.681329	0.860855
H	-2.816563	-1.537265	-1.190255
H	-2.851172	0.191624	-1.503710
H	-4.482383	-2.510947	0.007965
H	-5.496901	-2.100697	1.377134
H	-6.715700	0.140439	0.817697
H	-5.454100	0.470765	1.987360
H	-0.709257	-1.383301	-0.269423
H	-6.791989	-3.215356	-0.426697
H	-6.305978	-1.965429	-1.582233
H	-7.383323	-1.572370	-0.243391
H	-6.244919	2.560046	0.902612
H	-5.873351	1.901002	-0.696894
H	-4.573795	2.293262	0.430818
H	1.175464	-1.566075	-0.061905
H	3.633704	2.689957	0.195293
H	5.596615	1.408500	0.656081
H	5.564629	-0.310809	0.741393
H	2.157075	4.358503	0.708356
H	0.972640	4.950237	-0.478462
H	2.500639	4.241280	-1.049056
H	-0.487557	2.436993	-0.656072

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	1.881953
O2	C20	1.428626
O2	C15	1.352915
O3	C13	1.302096
O3	H43	0.979064
N4	C8	1.461051
N4	C9	1.460477
N4	C7	1.444713
N5	C10	1.465671
N5	C13	1.310714
N5	H29	1.003626
N6	C18	1.339079
N6	H39	1.004222
N6	H38	1.002001
C7	C10	1.527762
C7	H21	1.101726
C7	H22	1.090413
C8	C11	1.518909
C8	H26	1.101742
C8	H25	1.092930
C9	C12	1.519193
C9	H28	1.101756
C9	H27	1.089182
C10	H23	1.088696
C10	H24	1.086900
C11	H30	1.090197
C11	H31	1.089984
C11	H32	1.089687
C12	H35	1.091841
C12	H33	1.090103
C12	H34	1.089884
C13	C14	1.447969
C14	C15	1.416854
C14	C16	1.404235
C15	C17	1.375694
C16	C19	1.364144
C16	H36	1.081493
C17	C18	1.404216
C17	H37	1.079646
C18	C19	1.416303
C20	H42	1.089714
C20	H40	1.089662
C20	H41	1.085097

Total SCF energy

	Value	Units
Total Energy	-3436.13646284	Eh
Nuclear Repulsion	1952.39748031	Eh
Electronic Energy	-5388.53394315	Eh
One Electron Energy	-8613.30364334	Eh
Two Electron Energy	3224.76970019	Eh
Potential Energy	-6864.09445570	Eh
Kinetic Energy	3427.95799285	Eh
Virial Ratio	2.00238581
Dispersion correction	-0.018178110	Eh

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	-86.85071	88.14729	1.29658
y	33.12093	-31.13126	1.98967
z	-4.29774	4.21443	-0.08331
μ [Debye]			6.04010

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-3436.13646284	Eh
Final Single Point Energy	-3436.15811617
Nuclear Repulsion	1952.39748031	Eh
Zero point vibrational energy	0.3707627	Eh
Dispersion correction	-0.018178110	Eh


Total enthalpy	-3435.76402987	Eh
Final Gibbs free energy	-3435.83713586	Eh

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