BENZBROMARONE_1

Title:	BENZBROMARONE_1
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/286146
Program:	Orca 5.0.2 - RELEASE
Author:	Ieritano, Christian: Haack, Alexander
Formula:	C17H13Br2O3
Calculation type:	Geometry optimization Minimum
Method:	DFT ( wB97X-D3 Grid 0.1 )

JOB |

Atomic coordinates [Å]

35
BENZBROMARONE_1
Br	4.013535	-1.802778	-1.022008
Br	1.722407	2.799817	1.332520
O	-4.565178	-0.575968	-0.071731
O	-1.163793	-2.771611	0.535633
O	3.829506	1.019076	0.178524
C	-2.352134	-0.878286	-0.063091
C	-2.627871	0.370602	-0.778318
C	-3.607926	-1.387093	0.312170
C	-4.007178	0.496147	-0.751062
C	-4.030657	-2.568534	1.101064
C	-1.133675	-1.499719	0.209329
C	-1.897378	1.326235	-1.481104
C	0.158879	-0.842563	0.156426
C	-4.725232	1.512737	-1.338517
C	-3.747092	-2.379975	2.598223
C	-2.586440	2.363726	-2.084162
C	-3.976880	2.463992	-2.009950
C	0.303864	0.459080	0.644288
C	1.277287	-1.529474	-0.325080
C	2.506775	-0.912831	-0.333016
C	1.537591	1.065156	0.656767
C	2.667659	0.392387	0.160544
H	-5.099021	-2.701644	0.936270
H	-3.518761	-3.452892	0.727324
H	-0.821772	1.271332	-1.567881
H	-5.803624	1.553531	-1.281642
H	-2.682016	-2.259841	2.793350
H	-4.093630	-3.254354	3.145335
H	-4.269604	-1.507110	2.987287
H	-2.032660	3.115522	-2.630123
H	-4.478354	3.291441	-2.492987
H	-0.549458	0.990546	1.042457
H	1.185482	-2.523211	-0.746703
H	4.527792	0.460045	-0.184719
H	-0.299984	-3.074255	0.838523

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	C20	1.880702
Br2	C21	1.870788
O3	C9	1.386465
O3	C8	1.312111
O4	C11	1.313427
O4	H35	0.964107
O5	C22	1.320209
O5	H34	0.965435
C6	C7	1.465367
C6	C8	1.405958
C6	C11	1.394645
C7	C12	1.393113
C7	C9	1.385277
C8	C10	1.482180
C9	C14	1.376285
C10	C15	1.535399
C10	H23	1.089163
C10	H24	1.088029
C11	C13	1.450982
C12	C16	1.383789
C12	H25	1.080497
C13	C19	1.398045
C13	C18	1.397607
C14	C17	1.384102
C14	H26	1.080661
C15	H27	1.089446
C15	H29	1.089166
C15	H28	1.088099
C16	C17	1.396024
C16	H30	1.081639
C17	H31	1.081422
C18	C21	1.374615
C18	H32	1.081274
C19	C20	1.375483
C19	H33	1.083378
C20	C22	1.404663
C21	C22	1.405670

Total SCF energy

	Value	Units
Total Energy	-6029.57250888	Eh
Nuclear Repulsion	2604.43857895	Eh
Electronic Energy	-8634.01108783	Eh
One Electron Energy	-13520.76747834	Eh
Two Electron Energy	4886.75639051	Eh
Potential Energy	-12047.46091052	Eh
Kinetic Energy	6017.88840164	Eh
Virial Ratio	2.00194156
Dispersion correction	-0.018139934	Eh

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	-78.23552	75.84642	-2.38910
y	-16.64952	14.73661	-1.91291
z	0.45364	-0.35733	0.09631
μ [Debye]			7.78318

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-6029.57250888	Eh
Final Single Point Energy	-6029.59347882
Nuclear Repulsion	2604.43857895	Eh
Zero point vibrational energy	0.26486418	Eh
Dispersion correction	-0.018139934	Eh


Total enthalpy	-6029.30818311	Eh
Final Gibbs free energy	-6029.37582851	Eh

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