Bromopropylate_CONF22_water

Title:	Bromopropylate_CONF22_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/352138
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_CONF22_water
Br	4.947109	-1.990583	0.380200
Br	-5.087699	-2.303914	-0.577783
O	0.379636	3.540989	0.391662
O	-0.084206	2.075399	-1.744186
O	-1.000622	2.270407	1.611330
C	-0.146757	1.426449	-0.502495
C	1.127273	0.620793	-0.244551
C	-1.360900	0.509383	-0.527028
C	-0.327157	2.460064	0.629384
C	0.454227	4.591745	1.394946
C	1.724835	-0.034058	-1.318298
C	-1.485491	-0.525007	0.394789
C	1.695416	0.484493	1.016601
C	-2.378530	0.697907	-1.454729
C	2.858512	-0.810050	-1.141103
C	-2.591355	-1.359205	0.393323
C	2.832705	-0.287535	1.209859
C	-3.490069	-0.133919	-1.473809
C	1.500793	4.225627	2.425510
C	0.785507	5.863769	0.650042
C	3.406409	-0.931900	0.127348
C	-3.588413	-1.159003	-0.548812
H	-0.524435	4.690776	1.867185
H	1.306872	0.044731	-2.312636
H	-0.712378	-0.709171	1.128299
H	1.264227	0.961299	1.887065
H	-2.331012	1.495131	-2.181806
H	0.706072	2.628611	-1.779260
H	3.298772	-1.310229	-1.993020
H	-2.656790	-2.155277	1.122116
H	3.250303	-0.373237	2.203652
H	-4.262788	0.032338	-2.211623
H	1.250784	3.311326	2.963106
H	2.480482	4.100484	1.962983
H	1.576898	5.026604	3.161106
H	1.758261	5.801867	0.160586
H	0.818256	6.693279	1.356058
H	0.030004	6.097291	-0.100004

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	1.886399
Br2	C22	1.886669
O3	C9	1.313190
O3	C10	1.454727
O4	H28	0.965305
O4	C6	1.402443
O5	C9	1.205713
C6	C9	1.543390
C6	C8	1.521761
C6	C7	1.529303
C7	C11	1.392423
C7	C13	1.389917
C8	C14	1.389871
C8	C12	1.391126
C10	H23	1.091144
C10	C20	1.510852
C10	C19	1.513739
C11	C15	1.385202
C11	H24	1.081485
C12	H25	1.081507
C12	C16	1.385216
C13	C17	1.388093
C13	H26	1.082116
C14	H27	1.080030
C14	C18	1.388459
C15	C21	1.387086
C15	H29	1.081559
C16	H30	1.081273
C16	C22	1.386299
C17	C21	1.384259
C17	H31	1.081368
C18	C22	1.384228
C18	H32	1.081252
C19	H34	1.090588
C19	H35	1.090164
C19	H33	1.089707
C20	H37	1.089779
C20	H36	1.090710
C20	H38	1.089902

Solvation input


CPCM Dielectric	-0.02880566Eh
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	-6031.65659040	Eh
Nuclear Repulsion	2556.23065700	Eh
Electronic Energy	-8587.88724740	Eh
One Electron Energy	-13455.00605036	Eh
Two Electron Energy	4867.11880296	Eh
Potential Energy	-12052.20695977	Eh
Kinetic Energy	6020.55036937	Eh
Virial Ratio	2.00184472
Dispersion correction	-0.020593149	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	8.07550	-6.60937	1.46613
y	74.14225	-72.20801	1.93424
z	8.69088	-8.71145	-0.02057
μ [Debye]			6.16941

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-6031.6565904	Eh
Final Single Point Energy	-6031.67718355
CPCM Dielectric	-0.02880566	Eh
Nuclear Repulsion	2556.230657	Eh
Dispersion correction	-0.020593149	Eh

Report data

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