Bromopropylate_CONF1_water

Title:	Bromopropylate_CONF1_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/352141
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_CONF1_water
Br	5.198342	-1.880889	0.431708
Br	-5.272478	-1.683070	0.443106
O	0.089013	2.524745	0.568377
O	0.146251	1.104972	-2.677188
O	-0.309683	3.418062	-1.445558
C	0.021380	1.040972	-1.281682
C	1.269865	0.324422	-0.789051
C	-1.276059	0.354424	-0.851214
C	-0.070237	2.476348	-0.728751
C	-0.033204	3.794519	1.268489
C	2.468206	1.022196	-0.660407
C	-2.281103	0.115630	-1.778950
C	1.277537	-1.049579	-0.585819
C	-1.489922	-0.018760	0.475059
C	3.638176	0.375188	-0.298361
C	-3.475713	-0.484918	-1.402825
C	2.441337	-1.715769	-0.227601
C	-2.672868	-0.623427	0.864527
C	-0.488062	3.454575	2.668994
C	1.298839	4.513050	1.233206
C	3.613076	-0.993877	-0.076891
C	-3.661331	-0.852992	-0.081705
H	-0.798907	4.392028	0.770278
H	2.519019	2.088782	-0.844059
H	-2.153937	0.387782	-2.817283
H	0.372946	-1.630879	-0.703238
H	-0.728098	0.138342	1.226435
H	-0.353927	1.864986	-3.003841
H	4.551677	0.945023	-0.195341
H	-4.239879	-0.658233	-2.148419
H	2.414334	-2.785897	-0.073074
H	-2.807136	-0.911408	1.898238
H	0.250413	2.848570	3.195482
H	-0.630898	4.375301	3.233779
H	-1.438061	2.919687	2.660908
H	1.611445	4.746199	0.215490
H	2.079090	3.918722	1.710551
H	1.215189	5.455135	1.775047

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	1.886407
Br2	C22	1.886863
O3	C9	1.307763
O3	C10	1.455136
O4	C6	1.402543
O4	H28	0.966696
O5	C9	1.207465
C6	C7	1.521461
C6	C8	1.529705
C6	C9	1.540919
C7	C11	1.392645
C7	C13	1.388971
C8	C12	1.388463
C8	C14	1.394275
C10	H23	1.091573
C10	C19	1.511248
C10	C20	1.513892
C11	H24	1.083474
C11	C15	1.385109
C12	C16	1.388964
C12	H25	1.080913
C13	C17	1.388006
C13	H26	1.081657
C14	H27	1.081491
C14	C18	1.384438
C15	H29	1.081577
C15	C21	1.387090
C16	H30	1.081618
C16	C22	1.383940
C17	C21	1.384490
C17	H31	1.081564
C18	H32	1.081443
C18	C22	1.387485
C19	H34	1.089551
C19	H35	1.090261
C19	H33	1.090769
C20	H38	1.090006
C20	H37	1.090814
C20	H36	1.089875

Solvation input


CPCM Dielectric	-0.02740593Eh
Parameters:
Epsilon	78.3550
Refrac	1.3328
Epsilon function type	CPCM
Radii (Å):
Br	3.0600
O	1.5200
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-6031.65794939	Eh
Nuclear Repulsion	2576.59031068	Eh
Electronic Energy	-8608.24826007	Eh
One Electron Energy	-13495.19817233	Eh
Two Electron Energy	4886.94991226	Eh
Potential Energy	-12052.20577822	Eh
Kinetic Energy	6020.54782883	Eh
Virial Ratio	2.00184537
Dispersion correction	-0.021164960	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	2.44953	-2.62175	-0.17223
y	59.53012	-58.45877	1.07135
z	-1.75898	2.93948	1.18049
μ [Debye]			4.07562

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-6031.65794939	Eh
Final Single Point Energy	-6031.67911435
CPCM Dielectric	-0.02740593	Eh
Nuclear Repulsion	2576.59031068	Eh
Dispersion correction	-0.021164960	Eh

Report data

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