BENZBROMARONE_2

Title:	BENZBROMARONE_2
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/286145
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_2
Br	-3.809150	-2.288346	0.438785
Br	-2.296158	2.971137	-0.984231
O	3.585583	0.993696	1.324214
O	1.479648	-2.047794	-1.190723
O	-4.087764	0.699608	-0.224122
C	2.336825	-0.285875	-0.009410
C	3.737208	-0.508356	-0.363913
C	2.350630	0.642177	1.048408
C	4.455431	0.325617	0.474163
C	1.327950	1.172031	1.988392
C	1.226115	-0.946783	-0.526618
C	4.429688	-1.271343	-1.298998
C	-0.161616	-0.522782	-0.416248
C	5.823005	0.472218	0.463722
C	0.890244	0.101142	2.997136
C	5.808701	-1.150800	-1.336383
C	6.495911	-0.296230	-0.472372
C	-0.515908	0.801635	-0.678001
C	-1.152696	-1.457278	-0.107178
C	-2.467125	-1.056312	-0.027497
C	-1.832989	1.195947	-0.617412
C	-2.838424	0.273683	-0.282229
H	1.782961	2.013640	2.508858
H	0.465010	1.549981	1.447508
H	3.917964	-1.943049	-1.971988
H	6.331844	1.142698	1.141399
H	0.390391	-0.731030	2.501807
H	0.193679	0.539041	3.709331
H	1.742829	-0.288896	3.551450
H	6.369842	-1.736482	-2.052001
H	7.573821	-0.232612	-0.533585
H	0.240027	1.520339	-0.965097
H	-0.898205	-2.484605	0.123887
H	-4.687006	-0.021714	0.004676
H	0.688098	-2.387905	-1.624045

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	1.880521
Br2	C21	1.870931
O3	C9	1.387643
O3	C8	1.313295
O4	C11	1.310549
O4	H35	0.964362
O5	C22	1.321226
O5	H34	0.965269
C6	C7	1.461589
C6	C8	1.407285
C6	C11	1.392114
C7	C12	1.391424
C7	C9	1.383375
C8	C10	1.486671
C9	C14	1.375449
C10	C15	1.534912
C10	H23	1.089140
C10	H24	1.086309
C11	C13	1.455251
C12	C16	1.384776
C12	H25	1.079799
C13	C19	1.396799
C13	C18	1.395750
C14	C17	1.385492
C14	H26	1.080605
C15	H27	1.089823
C15	H29	1.089172
C15	H28	1.088200
C16	C17	1.396088
C16	H30	1.081671
C17	H31	1.081519
C18	C21	1.376174
C18	H32	1.081849
C19	C20	1.376534
C19	H33	1.083309
C20	C22	1.404150
C21	C22	1.404926

Total SCF energy

	Value	Units
Total Energy	-6029.57046497	Eh
Nuclear Repulsion	2601.24134558	Eh
Electronic Energy	-8630.81181056	Eh
One Electron Energy	-13514.02633143	Eh
Two Electron Energy	4883.21452087	Eh
Potential Energy	-12047.45393759	Eh
Kinetic Energy	6017.88347261	Eh
Virial Ratio	2.00194204
Dispersion correction	-0.018565055	Eh

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	78.00386	-75.74787	2.25599
y	-8.98354	7.83630	-1.14724
z	12.01714	-11.74162	0.27552
μ [Debye]			6.47114

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-6029.57046497	Eh
Final Single Point Energy	-6029.59235819
Nuclear Repulsion	2601.24134558	Eh
Zero point vibrational energy	0.26478494	Eh
Dispersion correction	-0.018565055	Eh


Total enthalpy	-6029.30704851	Eh
Final Gibbs free energy	-6029.37506606	Eh

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