Bromopropylate_CONF55_water

Title:	Bromopropylate_CONF55_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/352127
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_CONF55_water
Br	5.190708	-2.540970	-0.432678
Br	-5.168517	-1.568952	0.332195
O	-0.258250	3.411958	0.117469
O	0.348399	1.900113	-1.812485
O	0.672624	2.065264	1.645388
C	0.282133	1.226369	-0.581836
C	1.470158	0.282276	-0.460254
C	-1.059596	0.522211	-0.373584
C	0.284840	2.290267	0.524736
C	-0.499811	4.480373	1.075061
C	1.348989	-1.060413	-0.799833
C	-2.115586	0.730041	-1.250082
C	2.737102	0.775737	-0.155934
C	-1.258862	-0.296746	0.735597
C	2.449433	-1.905968	-0.798641
C	-3.341985	0.110218	-1.047833
C	3.846302	-0.054290	-0.145805
C	-2.476074	-0.918846	0.952649
C	-0.609217	5.750513	0.262561
C	-1.758731	4.181246	1.861895
C	3.691519	-1.396494	-0.460435
C	-3.512162	-0.711776	0.052671
H	0.359781	4.546787	1.744682
H	0.388648	-1.477607	-1.071384
H	-2.002781	1.373966	-2.111028
H	2.887173	1.822097	0.076844
H	-0.459315	-0.470832	1.444090
H	0.352892	1.242802	-2.520110
H	2.319852	-2.947565	-1.059800
H	-4.145610	0.282054	-1.751087
H	4.814764	0.355392	0.107352
H	-2.600769	-1.557184	1.816693
H	-0.769883	6.593748	0.933487
H	0.302293	5.946224	-0.302435
H	-1.449498	5.711023	-0.432090
H	-1.945618	4.994807	2.562964
H	-1.678192	3.262253	2.441671
H	-2.623935	4.101965	1.202263

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	1.886309
Br2	C22	1.885841
O3	C9	1.311108
O3	C10	1.454938
O4	H28	0.965821
O4	C6	1.404571
O5	C9	1.207006
C6	C9	1.535053
C6	C7	1.522333
C6	C8	1.529524
C7	C13	1.393292
C7	C11	1.390255
C8	C12	1.388005
C8	C14	1.393083
C10	C20	1.514419
C10	C19	1.511748
C10	H23	1.091651
C11	H24	1.081686
C11	C15	1.387783
C12	H25	1.081015
C12	C16	1.388935
C13	H26	1.082394
C13	C17	1.385414
C14	H27	1.082379
C14	C18	1.384097
C15	C21	1.384458
C15	H29	1.081628
C16	H30	1.081622
C16	C22	1.384104
C17	C21	1.387250
C17	H31	1.081594
C18	H32	1.081479
C18	C22	1.387918
C19	H33	1.089496
C19	H35	1.090950
C19	H34	1.090126
C20	H37	1.089576
C20	H36	1.090094
C20	H38	1.090861

Solvation input


CPCM Dielectric	-0.03245163Eh
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	-6031.65539389	Eh
Nuclear Repulsion	2557.19837545	Eh
Electronic Energy	-8588.85376934	Eh
One Electron Energy	-13456.99595294	Eh
Two Electron Energy	4868.14218360	Eh
Potential Energy	-12052.20162882	Eh
Kinetic Energy	6020.54623493	Eh
Virial Ratio	2.00184521
Dispersion correction	-0.020567548	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-6.04696	5.47101	-0.57595
y	69.89486	-69.01376	0.88109
z	3.71683	-4.54357	-0.82674
μ [Debye]			3.40216

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-6031.65539389	Eh
Final Single Point Energy	-6031.67596144
CPCM Dielectric	-0.03245163	Eh
Nuclear Repulsion	2557.19837545	Eh
Dispersion correction	-0.020567548	Eh

Report data

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