BROMBUTEROL_R_2

Title:	BROMBUTEROL_R_2
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/286129
Program:	Orca 5.0.2 - RELEASE
Author:	Ieritano, Christian: Haack, Alexander
Formula:	C12H19Br2N2O
Calculation type:	Geometry optimization Minimum
Method:	DFT ( wB97X-D3 Grid 0.1 )

JOB |

Atomic coordinates [Å]

36
BROMBUTEROL_R_2
Br	1.310855	3.162991	0.051282
Br	3.120073	-2.212109	-0.401530
O	-2.186940	0.000777	2.674853
N	-2.937555	-0.230303	0.099295
N	3.163463	0.844000	-0.797215
C	-3.894357	-0.385286	-1.077285
C	-2.531358	-1.429699	0.881715
C	-1.506578	-0.982705	1.923082
C	-4.119969	1.031501	-1.594568
C	-3.216814	-1.251917	-2.129823
C	-5.190944	-1.001970	-0.572808
C	-0.240001	-0.473062	1.265300
C	0.722653	-1.376218	0.827313
C	-0.036385	0.878980	1.021887
C	1.090322	1.312971	0.347618
C	1.844930	-0.941395	0.157206
C	2.074933	0.423374	-0.114569
H	-3.331400	0.432964	0.769834
H	-3.416501	-1.833901	1.366207
H	-2.105171	-2.164164	0.204039
H	-1.273884	-1.857441	2.538324
H	-4.790674	1.003271	-2.451216
H	-4.580677	1.668439	-0.836953
H	-3.186952	1.494643	-1.922130
H	-3.087965	-2.282215	-1.800334
H	-2.244121	-0.848964	-2.419639
H	-3.840302	-1.274242	-3.022009
H	-5.915353	-1.010140	-1.385585
H	-5.059127	-2.032475	-0.245024
H	-5.622972	-0.422713	0.245488
H	0.608328	-2.436611	1.018799
H	-0.743461	1.615425	1.383208
H	-1.648125	0.288983	3.413129
H	3.910563	0.199272	-0.977802
H	3.371435	1.824454	-0.838039
H	-2.078059	0.210804	-0.242232

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	1.886538
Br2	C16	1.884911
O3	C8	1.412547
O3	H33	0.958351
N4	C6	1.524411
N4	C7	1.488532
N4	H36	1.024670
N4	H18	1.022086
N5	C17	1.351972
N5	H34	1.003217
N5	H35	1.003100
C6	C9	1.525047
C6	C10	1.522482
C6	C11	1.521819
C7	C8	1.527882
C7	H19	1.087010
C7	H20	1.086425
C8	C12	1.515464
C8	H21	1.094455
C9	H24	1.091933
C9	H23	1.091752
C9	H22	1.088342
C10	H26	1.092015
C10	H25	1.089348
C10	H27	1.088683
C11	H30	1.091694
C11	H29	1.089385
C11	H28	1.088780
C12	C13	1.390765
C12	C14	1.388786
C13	C16	1.377541
C13	H31	1.083591
C14	C15	1.382916
C14	H32	1.082987
C15	C17	1.405154
C16	C17	1.410446

Total SCF energy

	Value	Units
Total Energy	-5801.74496759	Eh
Nuclear Repulsion	2063.77487576	Eh
Electronic Energy	-7865.51984336	Eh
One Electron Energy	-12136.53994136	Eh
Two Electron Energy	4271.02009800	Eh
Potential Energy	-11592.68469686	Eh
Kinetic Energy	5790.93972926	Eh
Virial Ratio	2.00186589
Dispersion correction	-0.018746236	Eh

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	-83.23334	78.82416	-4.40918
y	-15.73884	14.91927	-0.81957
z	-1.57098	1.48899	-0.08199
μ [Debye]			11.40112

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-5801.74496759	Eh
Final Single Point Energy	-5801.76588746
Nuclear Repulsion	2063.77487576	Eh
Zero point vibrational energy	0.30554287	Eh
Dispersion correction	-0.018746236	Eh


Total enthalpy	-5801.44021315	Eh
Final Gibbs free energy	-5801.50695835	Eh

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