Bromopropylate_CONF24_gas

Title:	Bromopropylate_CONF24_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/352166
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_CONF24_gas
Br	4.984161	-2.542063	-0.240898
Br	-5.166555	-1.721140	0.319055
O	-0.219501	3.550003	0.153262
O	0.163211	1.895010	-1.816227
O	0.882342	2.237520	1.595724
C	0.163406	1.325369	-0.538438
C	1.340004	0.363669	-0.470748
C	-1.156937	0.595073	-0.278765
C	0.347150	2.414273	0.539124
C	-0.230409	4.672121	1.063147
C	1.402933	-0.622236	0.506047
C	-1.781885	-0.036914	-1.350322
C	2.390058	0.472206	-1.373773
C	-1.750753	0.510918	0.975102
C	2.482537	-1.484911	0.584173
C	-2.968255	-0.730013	-1.179806
C	3.476947	-0.387132	-1.309473
C	-2.940444	-0.178392	1.159967
C	1.102498	5.393755	1.020415
C	-1.387380	5.549581	0.632540
C	3.517514	-1.363232	-0.329259
C	-3.547072	-0.793484	0.078914
H	-0.410039	4.294202	2.072866
H	0.599068	-0.741359	1.218669
H	-1.335470	0.002215	-2.334678
H	2.373230	1.228208	-2.144737
H	-1.292622	0.970718	1.840683
H	-0.485829	2.605312	-1.837384
H	2.508224	-2.245598	1.351899
H	-3.433557	-1.216382	-2.026257
H	4.281469	-0.288890	-2.025163
H	-3.383327	-0.227935	2.144972
H	1.322233	5.752298	0.014036
H	1.071692	6.258864	1.683319
H	1.919197	4.754617	1.350773
H	-2.331363	5.005458	0.652670
H	-1.237277	5.943108	-0.373616
H	-1.478040	6.397718	1.310476

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	1.883747
Br2	C22	1.881738
O3	C10	1.444700
O3	C9	1.326599
O4	C6	1.399012
O4	H28	0.962408
O5	C9	1.197529
C6	C9	1.542924
C6	C7	1.521128
C6	C8	1.531035
C7	C13	1.389190
C7	C11	1.389279
C8	C12	1.392193
C8	C14	1.389922
C10	H23	1.092988
C10	C20	1.514576
C10	C19	1.516319
C11	C15	1.384145
C11	H24	1.080842
C12	H25	1.081561
C12	C16	1.384534
C13	H26	1.079911
C13	C17	1.387056
C14	C18	1.387331
C14	H27	1.081911
C15	H29	1.081068
C15	C21	1.385764
C16	C22	1.386879
C16	H30	1.081453
C17	C21	1.383921
C17	H31	1.081258
C18	C22	1.383839
C18	H32	1.081127
C19	H34	1.090323
C19	H35	1.088408
C19	H33	1.090704
C20	H36	1.089761
C20	H37	1.090754
C20	H38	1.089565

Total SCF energy

	Value	Units
Total Energy	-6031.64366276	Eh
Nuclear Repulsion	2548.20681933	Eh
Electronic Energy	-8579.85048209	Eh
One Electron Energy	-13438.39349765	Eh
Two Electron Energy	4858.54301555	Eh
Potential Energy	-12052.24360650	Eh
Kinetic Energy	6020.59994374	Eh
Virial Ratio	2.00183432
Dispersion correction	-0.020011803	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	0.49783	-1.24634	-0.74851
y	75.88963	-74.25511	1.63452
z	2.03234	-2.12773	-0.09540
μ [Debye]			4.57596

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-6031.64366276	Eh
Final Single Point Energy	-6031.66367456
Nuclear Repulsion	2548.20681933	Eh
Dispersion correction	-0.020011803	Eh

Report data

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