BROMPHENIRAMINE_2

Title:	BROMPHENIRAMINE_2
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/286112
Program:	Orca 5.0.2 - RELEASE
Author:	Ieritano, Christian: Haack, Alexander
Formula:	C16H20BrN2
Calculation type:	Geometry optimization Minimum
Method:	DFT ( wB97X-D3 Grid 0.1 )

JOB |

Atomic coordinates [Å]

39
BROMPHENIRAMINE_2
Br	-5.111854	-0.140610	-0.095894
N	3.894729	-1.511170	-0.120595
N	2.958945	1.012776	-0.551221
C	1.067206	-0.407440	-0.065578
C	1.625651	-1.367648	1.008053
C	3.139668	-1.435067	1.168131
C	-0.448169	-0.365578	-0.035197
C	1.715491	0.971447	-0.052463
C	-1.149234	-0.397713	-1.235561
C	-1.172684	-0.264932	1.148336
C	1.082951	2.118925	0.398181
C	3.547077	-2.691026	-0.941818
C	5.354452	-1.431279	0.117908
C	-2.532174	-0.331413	-1.264374
C	-2.556419	-0.196279	1.136619
C	1.752932	3.330188	0.327164
C	-3.232007	-0.230152	-0.072898
C	3.596582	2.179484	-0.622321
C	3.033123	3.367926	-0.197279
H	1.332256	-0.818321	-1.044324
H	1.247100	-1.084974	1.990581
H	1.217509	-2.359998	0.808982
H	3.421683	-2.299863	1.769712
H	3.510601	-0.541209	1.668108
H	-0.609413	-0.473418	-2.172664
H	-0.669465	-0.229505	2.106835
H	0.073179	2.069357	0.779298
H	2.481373	-2.698371	-1.149084
H	3.820129	-3.596180	-0.401920
H	4.096077	-2.643907	-1.878780
H	5.574539	-0.506943	0.646662
H	5.872982	-1.438301	-0.837581
H	5.673185	-2.283060	0.715712
H	-3.061927	-0.360513	-2.206486
H	-3.106526	-0.118002	2.064195
H	1.271924	4.237224	0.669558
H	4.595035	2.157738	-1.043746
H	3.583841	4.294007	-0.281629
H	3.616522	-0.609158	-0.602202

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	C17	1.882119
N2	C6	1.495568
N2	C13	1.481235
N2	C12	1.478962
N2	H39	1.059703
N3	C8	1.340390
N3	C18	1.331482
C4	C5	1.544844
C4	C8	1.523737
C4	C7	1.516258
C4	H20	1.094083
C5	C6	1.523948
C5	H22	1.091315
C5	H21	1.090214
C6	H23	1.090552
C6	H24	1.089289
C7	C10	1.391331
C7	C9	1.390467
C8	C11	1.385602
C9	C14	1.384828
C9	H25	1.084113
C10	C15	1.385487
C10	H26	1.083146
C11	C16	1.386029
C11	H27	1.080438
C12	H29	1.088738
C12	H30	1.086977
C12	H28	1.085697
C13	H33	1.088343
C13	H31	1.087390
C13	H32	1.087144
C14	C17	1.385509
C14	H34	1.081231
C15	C17	1.385820
C15	H35	1.081269
C16	C19	1.383963
C16	H36	1.082274
C18	C19	1.382223
C18	H37	1.083965
C19	H38	1.080755

Total SCF energy

	Value	Units
Total Energy	-3305.30552813	Eh
Nuclear Repulsion	1731.23697665	Eh
Electronic Energy	-5036.54250478	Eh
One Electron Energy	-7992.85403916	Eh
Two Electron Energy	2956.31153438	Eh
Potential Energy	-6602.95297739	Eh
Kinetic Energy	3297.64744926	Eh
Virial Ratio	2.00232229
Dispersion correction	-0.019876626	Eh

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	91.39485	-84.79080	6.60405
y	-7.62190	6.55700	-1.06490
z	2.55622	-2.34695	0.20926
μ [Debye]			17.01132

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-3305.30552813	Eh
Final Single Point Energy	-3305.3276065
Nuclear Repulsion	1731.23697665	Eh
Zero point vibrational energy	0.33696862	Eh
Dispersion correction	-0.019876626	Eh


Total enthalpy	-3304.97192975	Eh
Final Gibbs free energy	-3305.03543693	Eh

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