Bromopropylate_CONF2_gas

Title:	Bromopropylate_CONF2_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/352169
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_CONF2_gas
Br	5.171518	-1.841936	0.220757
Br	-5.258437	-1.738649	0.665426
O	-0.083211	2.546366	0.559974
O	-0.231383	1.145476	-2.682836
O	0.300602	3.408442	-1.470482
C	-0.095337	1.051302	-1.298365
C	1.194913	0.324342	-0.910755
C	-1.342366	0.362295	-0.763282
C	0.054102	2.480605	-0.743700
C	0.158612	3.802344	1.234370
C	1.468055	-0.019052	0.412290
C	-1.368321	-1.004169	-0.523382
C	2.130432	0.005261	-1.884537
C	-2.525187	1.079651	-0.615798
C	2.643575	-0.664694	0.754237
C	-2.529842	-1.639512	-0.108537
C	3.315930	-0.637009	-1.555574
C	-3.691598	0.465395	-0.195809
C	-0.638167	3.746524	2.520148
C	1.646944	3.975164	1.464872
C	3.566613	-0.969374	-0.235986
C	-3.684246	-0.896810	0.066216
H	-0.213933	4.613426	0.604205
H	0.751601	0.198399	1.192678
H	-0.475005	-1.598608	-0.659261
H	1.933618	0.242224	-2.919966
H	-2.558207	2.140304	-0.833731
H	0.043676	2.036057	-2.942500
H	2.830850	-0.931859	1.785248
H	-2.523858	-2.705310	0.073550
H	4.030567	-0.876517	-2.330929
H	-4.596041	1.045937	-0.077408
H	-0.304349	2.930148	3.161562
H	-0.512041	4.678096	3.071184
H	-1.701994	3.614733	2.324586
H	2.197841	4.029157	0.527029
H	2.050393	3.153283	2.057437
H	1.829548	4.902477	2.008317

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	1.883003
Br2	C22	1.883036
O3	C10	1.445949
O3	C9	1.312534
O4	H28	0.967583
O4	C6	1.394323
O5	C9	1.204100
C6	C8	1.521882
C6	C7	1.530836
C6	C9	1.540420
C7	C13	1.387537
C7	C11	1.393906
C8	C12	1.387606
C8	C14	1.391193
C10	C20	1.515958
C10	H23	1.092589
C10	C19	1.513670
C11	C15	1.384062
C11	H24	1.081479
C12	C16	1.387403
C12	H25	1.081589
C13	H26	1.080278
C13	C17	1.387852
C14	H27	1.083314
C14	C18	1.383552
C15	H29	1.081403
C15	C21	1.387577
C16	C22	1.383761
C16	H30	1.081257
C17	C21	1.383698
C17	H31	1.081317
C18	C22	1.387196
C18	H32	1.081233
C19	H34	1.089667
C19	H35	1.089652
C19	H33	1.090558
C20	H38	1.090223
C20	H37	1.090593
C20	H36	1.089014

Total SCF energy

	Value	Units
Total Energy	-6031.64615687	Eh
Nuclear Repulsion	2581.17158132	Eh
Electronic Energy	-8612.81773819	Eh
One Electron Energy	-13503.90894410	Eh
Two Electron Energy	4891.09120591	Eh
Potential Energy	-12052.25209377	Eh
Kinetic Energy	6020.60593690	Eh
Virial Ratio	2.00183374
Dispersion correction	-0.021179238	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	3.41163	-3.28765	0.12399
y	59.06577	-58.10977	0.95600
z	-1.74216	2.58553	0.84337
μ [Debye]			3.25566

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-6031.64615687	Eh
Final Single Point Energy	-6031.66733611
Nuclear Repulsion	2581.17158132	Eh
Dispersion correction	-0.021179238	Eh

Report data

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