Bromopropylate_CONF26_water

Title:	Bromopropylate_CONF26_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/352136
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_CONF26_water
Br	5.172020	-2.500108	-0.422535
Br	-5.171879	-1.644715	0.269840
O	-0.194008	3.431383	0.203634
O	0.356562	1.852354	-1.816554
O	0.729372	2.031041	1.687149
C	0.248270	1.243026	-0.556478
C	1.433493	0.294074	-0.470068
C	-1.093679	0.536873	-0.357947
C	0.313772	2.281427	0.582456
C	-0.365736	4.504589	1.171307
C	2.717052	0.824283	-0.351912
C	-1.365735	-0.139725	0.830193
C	1.294171	-1.079265	-0.611742
C	-2.065091	0.555467	-1.349502
C	3.832805	0.004724	-0.338214
C	-2.572685	-0.788670	1.023868
C	2.402095	-1.917088	-0.603137
C	-3.283516	-0.086643	-1.168234
C	-0.365366	5.790862	0.377887
C	-1.653867	4.285519	1.935672
C	3.663814	-1.367741	-0.457703
C	-3.528087	-0.756119	0.017932
H	0.486456	4.494354	1.852975
H	2.869548	1.893443	-0.268374
H	-0.628459	-0.187876	1.620680
H	0.318470	-1.529081	-0.733904
H	-1.894107	1.060105	-2.290122
H	-0.280699	2.573633	-1.893689
H	4.815920	0.443679	-0.234854
H	-2.750733	-1.313161	1.952827
H	2.261896	-2.984095	-0.711126
H	-4.020448	-0.057311	-1.959674
H	-0.474955	6.633287	1.059999
H	0.568666	5.926057	-0.167636
H	-1.193464	5.824641	-0.331417
H	-1.784088	5.089881	2.659760
H	-1.652179	3.345481	2.487347
H	-2.514554	4.294275	1.265519

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	1.886313
Br2	C22	1.885501
O3	C9	1.312915
O3	C10	1.455216
O4	H28	0.965554
O4	C6	1.403852
O5	C9	1.206550
C6	C9	1.542640
C6	C7	1.520766
C6	C8	1.529344
C7	C11	1.393774
C7	C13	1.387639
C8	C14	1.388225
C8	C12	1.394086
C10	C20	1.513779
C10	C19	1.511295
C10	H23	1.091333
C11	H24	1.083207
C11	C15	1.384474
C12	H25	1.082019
C12	C16	1.383968
C13	H26	1.081319
C13	C17	1.389071
C14	H27	1.081046
C14	C18	1.389145
C15	H29	1.081610
C15	C21	1.387983
C16	H30	1.081553
C16	C22	1.387717
C17	H31	1.081583
C17	C21	1.383788
C18	H32	1.081807
C18	C22	1.383836
C19	H33	1.089480
C19	H35	1.090871
C19	H34	1.090087
C20	H37	1.089963
C20	H36	1.090073
C20	H38	1.090855

Solvation input


CPCM Dielectric	-0.03024226Eh
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	-6031.65678402	Eh
Nuclear Repulsion	2553.53901990	Eh
Electronic Energy	-8585.19580391	Eh
One Electron Energy	-13449.57802380	Eh
Two Electron Energy	4864.38221989	Eh
Potential Energy	-12052.19417227	Eh
Kinetic Energy	6020.53738825	Eh
Virial Ratio	2.00184691
Dispersion correction	-0.020403856	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-5.46741	4.38752	-1.07989
y	71.83958	-69.79374	2.04584
z	5.37395	-5.61732	-0.24337
μ [Debye]			5.91254

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-6031.65678402	Eh
Final Single Point Energy	-6031.67718787
CPCM Dielectric	-0.03024226	Eh
Nuclear Repulsion	2553.5390199	Eh
Dispersion correction	-0.020403856	Eh

Report data

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