Bromopropylate_CONF58_water

Title:	Bromopropylate_CONF58_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/352125
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_CONF58_water
Br	5.147398	-2.462652	-0.103773
Br	-5.253290	-1.670451	0.019416
O	-0.290310	3.424300	0.224441
O	0.314688	1.949454	-1.718948
O	0.383392	1.952364	1.769365
C	0.194796	1.230222	-0.518995
C	1.394956	0.305731	-0.358783
C	-1.140672	0.491767	-0.410377
C	0.132109	2.251128	0.627230
C	-0.462156	4.489466	1.201980
C	1.331780	-1.018332	-0.777062
C	-2.153874	0.714848	-1.332737
C	2.620376	0.804145	0.077574
C	-1.380782	-0.377439	0.651783
C	2.444439	-1.845780	-0.716451
C	-3.379774	0.071886	-1.214945
C	3.739776	-0.008663	0.150437
C	-2.598247	-1.021893	0.784898
C	0.873451	5.149812	1.472391
C	-1.476525	5.442775	0.612323
C	3.639303	-1.336671	-0.237013
C	-3.593202	-0.791785	-0.154782
H	-0.861409	4.053789	2.120146
H	0.407519	-1.435434	-1.153964
H	-2.009611	1.391825	-2.163063
H	2.730795	1.839972	0.371784
H	-0.615013	-0.573206	1.390487
H	0.389725	1.319967	-2.447353
H	2.359714	-2.874434	-1.039037
H	-4.149195	0.259262	-1.951506
H	4.672669	0.403221	0.510425
H	-2.754716	-1.695249	1.616486
H	1.293980	5.573109	0.559401
H	0.735585	5.962285	2.185867
H	1.596759	4.456329	1.900367
H	-2.424816	4.944821	0.410480
H	-1.113862	5.894733	-0.311613
H	-1.668119	6.244448	1.324882

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	1.886779
Br2	C22	1.886343
O3	C10	1.455916
O3	C9	1.310347
O4	C6	1.404121
O4	H28	0.965639
O5	C9	1.207011
C6	C7	1.523396
C6	C9	1.536233
C6	C8	1.529898
C7	C13	1.393010
C7	C11	1.389997
C8	C12	1.388197
C8	C14	1.393325
C10	C20	1.511766
C10	H23	1.091900
C10	C19	1.514274
C11	H24	1.081798
C11	C15	1.387932
C12	H25	1.080995
C12	C16	1.389283
C13	H26	1.082446
C13	C17	1.385288
C14	H27	1.081855
C14	C18	1.383930
C15	H29	1.081374
C15	C21	1.384468
C16	H30	1.081499
C16	C22	1.383989
C17	H31	1.081448
C17	C21	1.387018
C18	H32	1.081402
C18	C22	1.387762
C19	H34	1.090031
C19	H35	1.089613
C19	H33	1.090677
C20	H38	1.089554
C20	H37	1.090618
C20	H36	1.089933

Solvation input


CPCM Dielectric	-0.03255184Eh
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	-6031.65568337	Eh
Nuclear Repulsion	2548.59852587	Eh
Electronic Energy	-8580.25420925	Eh
One Electron Energy	-13439.82793454	Eh
Two Electron Energy	4859.57372530	Eh
Potential Energy	-12052.20197866	Eh
Kinetic Energy	6020.54629529	Eh
Virial Ratio	2.00184525
Dispersion correction	-0.020263377	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-0.34283	0.06542	-0.27741
y	72.02047	-71.02822	0.99226
z	3.89985	-4.76710	-0.86725
μ [Debye]			3.42309

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-6031.65568337	Eh
Final Single Point Energy	-6031.67594675
CPCM Dielectric	-0.03255184	Eh
Nuclear Repulsion	2548.59852587	Eh
Dispersion correction	-0.020263377	Eh

Report data

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