Bromopropylate_CONF4_water

Title:	Bromopropylate_CONF4_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/352132
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_CONF4_water
Br	5.099137	-1.767400	0.307179
Br	-5.249972	-1.872377	0.283143
O	0.440961	2.628362	0.686029
O	-0.092724	1.410899	-2.565910
O	-0.421927	3.635595	-1.116854
C	-0.100127	1.247395	-1.172755
C	1.163724	0.480211	-0.808356
C	-1.360793	0.499993	-0.740104
C	-0.051140	2.649697	-0.529236
C	0.549531	3.865818	1.443928
C	2.320455	0.656933	-1.561217
C	-1.772751	-0.572492	-1.529264
C	1.205352	-0.371821	0.289067
C	-2.117233	0.828940	0.377846
C	3.491991	-0.009181	-1.234379
C	-2.916910	-1.289277	-1.224677
C	2.370461	-1.042085	0.631467
C	-3.269984	0.120833	0.695552
C	-0.786172	4.213414	2.066915
C	1.628853	3.624801	2.474174
C	3.507810	-0.856710	-0.138379
C	-3.666695	-0.928197	-0.114503
H	0.864545	4.658192	0.762132
H	2.333902	1.320214	-2.414630
H	-1.201475	-0.866123	-2.399476
H	0.325586	-0.529169	0.898840
H	-1.837088	1.638935	1.036533
H	-0.868072	1.923862	-2.827164
H	4.375337	0.142453	-1.839725
H	-3.213397	-2.114131	-1.858359
H	2.373636	-1.698509	1.491182
H	-3.841334	0.406094	1.568535
H	-1.120830	3.428598	2.746785
H	-0.680785	5.132287	2.644166
H	-1.561527	4.383024	1.320461
H	2.582697	3.380540	2.006522
H	1.357070	2.818991	3.157435
H	1.771059	4.529903	3.063922

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	1.886849
Br2	C22	1.885833
O3	C9	1.311292
O3	C10	1.455162
O4	C6	1.402736
O4	H28	0.965686
O5	C9	1.206140
C6	C9	1.543686
C6	C8	1.528095
C6	C7	1.522720
C7	C11	1.391423
C7	C13	1.389974
C8	C14	1.389324
C8	C12	1.393810
C10	H23	1.091758
C10	C20	1.511434
C10	C19	1.514278
C11	H24	1.080942
C11	C15	1.386733
C12	H25	1.081593
C12	C16	1.384071
C13	H26	1.081929
C13	C17	1.387073
C14	H27	1.080945
C14	C18	1.389672
C15	C21	1.385558
C15	H29	1.081544
C16	H30	1.081592
C16	C22	1.387459
C17	H31	1.081671
C17	C21	1.385853
C18	C22	1.383486
C18	H32	1.081626
C19	H34	1.090254
C19	H35	1.089558
C19	H33	1.090942
C20	H36	1.090037
C20	H38	1.089603
C20	H37	1.090890

Solvation input


CPCM Dielectric	-0.02781779Eh
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	-6031.65709513	Eh
Nuclear Repulsion	2577.05444446	Eh
Electronic Energy	-8608.71153960	Eh
One Electron Energy	-13496.21329642	Eh
Two Electron Energy	4887.50175682	Eh
Potential Energy	-12052.20248060	Eh
Kinetic Energy	6020.54538547	Eh
Virial Ratio	2.00184563
Dispersion correction	-0.021180247	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	2.88062	-3.08535	-0.20473
y	60.84903	-60.02689	0.82214
z	3.21835	-2.04552	1.17283
μ [Debye]			3.67757

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-6031.65709513	Eh
Final Single Point Energy	-6031.67827538
CPCM Dielectric	-0.02781779	Eh
Nuclear Repulsion	2577.05444446	Eh
Dispersion correction	-0.021180247	Eh

Report data

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