BROMCHLORBUTEROL_R_4

Title:	BROMCHLORBUTEROL_R_4
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/285722
Program:	Orca 5.0.2 - RELEASE
Author:	Ieritano, Christian: Haack, Alexander
Formula:	C12H19BrClN2O
Calculation type:	Geometry optimization Minimum
Method:	DFT ( wB97X-D3 Grid 0.1 )

JOB |

Atomic coordinates [Å]

36
BROMCHLORBUTEROL_R_4
Br	-2.354014	-2.371206	0.040987
O	1.759435	-0.030277	2.630900
N	2.638341	-0.143863	0.097608
N	-3.548226	0.291093	-0.986914
C	3.724590	-0.336086	-0.954813
C	2.509167	1.166140	0.792344
C	1.369606	1.046347	1.803047
C	3.551261	-1.769075	-1.447036
C	3.486641	0.664317	-2.077039
C	5.081200	-0.142343	-0.292174
C	0.036110	0.828479	1.116557
C	-0.493690	-0.442304	0.936692
C	-0.659929	1.915993	0.598830
C	-1.841121	1.732653	-0.084415
C	-1.680377	-0.622113	0.248423
C	-2.400616	0.454849	-0.290968
H	2.755213	-0.845098	0.833151
H	3.447487	1.373030	1.300561
H	2.302112	1.937570	0.055924
H	1.342323	1.984556	2.365875
H	4.293712	-1.982196	-2.213734
H	3.693543	-2.491856	-0.641311
H	2.565880	-1.927016	-1.890208
H	3.651707	1.692567	-1.757234
H	2.478852	0.578558	-2.488567
H	4.187684	0.460494	-2.884672
H	5.860793	-0.393946	-1.009380
H	5.247832	0.888136	0.019107
H	5.206829	-0.797594	0.571894
H	-0.001079	-1.308932	1.359552
H	-0.293566	2.926438	0.736319
H	1.138146	-0.139000	3.352412
H	-4.004060	-0.602391	-0.983859
H	-4.097902	1.096929	-1.220112
H	1.731471	-0.351174	-0.330000
Cl	-2.682130	3.108080	-0.701930

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	C15	1.885774
O2	C7	1.412950
O2	H32	0.958332
N3	C5	1.524623
N3	C6	1.488439
N3	H35	1.023836
N3	H17	1.022943
N4	C16	1.352097
N4	H33	1.003049
N4	H34	1.002944
C5	C8	1.525052
C5	C10	1.522175
C5	C9	1.522109
C6	C7	1.527897
C6	H18	1.086983
C6	H19	1.086412
C7	C11	1.515568
C7	H20	1.094420
C8	H23	1.091935
C8	H22	1.091719
C8	H21	1.088338
C9	H25	1.091947
C9	H24	1.089413
C9	H26	1.088704
C10	H29	1.091673
C10	H28	1.089288
C10	H27	1.088785
C11	C13	1.391114
C11	C12	1.388499
C12	C15	1.383572
C12	H30	1.082830
C13	C14	1.376827
C13	H31	1.083570
C14	Cl36	1.726389
C14	C16	1.410135
C15	C16	1.403401

Total SCF energy

	Value	Units
Total Energy	-3687.74380720	Eh
Nuclear Repulsion	1783.44635634	Eh
Electronic Energy	-5471.19016354	Eh
One Electron Energy	-8630.81655605	Eh
Two Electron Energy	3159.62639251	Eh
Potential Energy	-7368.17467374	Eh
Kinetic Energy	3680.43086654	Eh
Virial Ratio	2.00198698
Dispersion correction	-0.018380312	Eh

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	66.06670	-62.10011	3.96659
y	20.29742	-19.87234	0.42508
z	-4.09521	4.01190	-0.08331
μ [Debye]			10.14221

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-3687.7438072	Eh
Final Single Point Energy	-3687.76228984
Nuclear Repulsion	1783.44635634	Eh
Zero point vibrational energy	0.30621919	Eh
Dispersion correction	-0.018380312	Eh


Total enthalpy	-3687.43619684	Eh
Final Gibbs free energy	-3687.50191527	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License