Bromopropylate_CONF11_gas

Title:	Bromopropylate_CONF11_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/352170
Program:	Orca 5.0.2 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C17H16Br2O3
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

38
Bromopropylate_CONF11_gas
Br	5.309655	-2.019428	-0.114082
Br	-5.140200	-1.611634	0.785762
O	-0.163752	2.502255	0.797348
O	-0.075690	1.340915	-2.518738
O	0.445261	3.494939	-1.114827
C	0.064432	1.127211	-1.147079
C	1.359164	0.364861	-0.849888
C	-1.186578	0.398509	-0.670643
C	0.137228	2.519100	-0.482250
C	-0.152091	3.746260	1.537119
C	1.992112	-0.307713	-1.889079
C	-1.157100	-0.655569	0.229186
C	1.928177	0.297321	0.419858
C	-2.422210	0.826367	-1.150141
C	3.161437	-1.021206	-1.676793
C	-2.327944	-1.260541	0.663926
C	3.096188	-0.413757	0.646906
C	-3.599233	0.235737	-0.724564
C	-1.449356	4.493809	1.296226
C	0.043029	3.368814	2.990226
C	3.713504	-1.066593	-0.407711
C	-3.545434	-0.806369	0.189491
H	0.692467	4.348889	1.194175
H	1.569543	-0.281994	-2.882849
H	-0.216553	-1.033562	0.603746
H	1.462696	0.790193	1.261811
H	-2.476083	1.630040	-1.872237
H	0.365278	2.174727	-2.731034
H	3.633479	-1.534942	-2.503042
H	-2.278797	-2.082723	1.364463
H	3.516772	-0.450350	1.642538
H	-4.547655	0.585645	-1.108673
H	-2.307919	3.889958	1.592033
H	-1.461516	5.408968	1.888531
H	-1.564570	4.778624	0.251721
H	0.979895	2.832782	3.143149
H	-0.775043	2.745148	3.351972
H	0.074286	4.269804	3.602331

Atom		x	y	z	BASIS SET
Atom		x	y	z	TYPE	(Primitive) / [Contracted]

MOLECULAR INFO


Multiplicity	1
Charge	0

Bond distances

Atom1	Atom2	Distance
Br1	C21	1.881970
Br2	C22	1.883420
O3	C10	1.447393
O3	C9	1.314627
O4	H28	0.966832
O4	C6	1.395261
O5	C9	1.203038
C6	C7	1.531611
C6	C9	1.544232
C6	C8	1.524147
C7	C11	1.390287
C7	C13	1.393051
C8	C14	1.392755
C8	C12	1.386233
C10	C20	1.513954
C10	C19	1.516494
C10	H23	1.092726
C11	C15	1.386167
C11	H24	1.080187
C12	H25	1.080649
C12	C16	1.387756
C13	C17	1.386157
C13	H26	1.080963
C14	H27	1.081765
C14	C18	1.383959
C15	C21	1.384705
C15	H29	1.081405
C16	H30	1.081273
C16	C22	1.383345
C17	C21	1.385457
C17	H31	1.081440
C18	C22	1.387219
C18	H32	1.081425
C19	H34	1.090178
C19	H33	1.090536
C19	H35	1.088754
C20	H36	1.090153
C20	H38	1.089694
C20	H37	1.090441

Total SCF energy

	Value	Units
Total Energy	-6031.64602095	Eh
Nuclear Repulsion	2573.37413966	Eh
Electronic Energy	-8605.02016061	Eh
One Electron Energy	-13488.39538166	Eh
Two Electron Energy	4883.37522105	Eh
Potential Energy	-12052.24393355	Eh
Kinetic Energy	6020.59791260	Eh
Virial Ratio	2.00183505
Dispersion correction	-0.020730583	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-4.62135	4.62399	0.00264
y	60.14114	-59.23149	0.90965
z	2.01596	-1.20602	0.80994
μ [Debye]			3.09585

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-6031.64602095	Eh
Final Single Point Energy	-6031.66675153
Nuclear Repulsion	2573.37413966	Eh
Dispersion correction	-0.020730583	Eh

Report data

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