Bromopropylate_CONF54_water

Title:	Bromopropylate_CONF54_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/352128
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_CONF54_water
Br	5.089194	-1.783369	0.592896
Br	-5.294467	-2.267650	-0.748269
O	0.393533	3.409322	0.105979
O	-0.172905	1.887075	-1.820184
O	-0.601975	2.104056	1.630221
C	-0.193184	1.229842	-0.578554
C	1.101845	0.463576	-0.305068
C	-1.431945	0.347974	-0.504951
C	-0.186565	2.307493	0.515436
C	0.649130	4.482480	1.055190
C	2.212759	0.642808	-1.117910
C	-2.682164	0.897175	-0.230658
C	1.206221	-0.379475	0.799118
C	-1.365436	-0.989739	-0.879411
C	3.401444	-0.025223	-0.857226
C	-3.832352	0.126489	-0.293639
C	2.385662	-1.051416	1.072914
C	-2.506778	-1.775290	-0.950918
C	1.894554	4.162954	1.855835
C	0.797223	5.741678	0.231095
C	3.478122	-0.869282	0.236579
C	-3.734668	-1.209566	-0.652240
H	-0.215141	4.574426	1.715812
H	2.173560	1.301617	-1.973861
H	-2.788448	1.941918	0.030737
H	0.361737	-0.533098	1.458187
H	-0.416932	-1.448069	-1.125724
H	-0.163490	1.219351	-2.517889
H	4.249110	0.125360	-1.511467
H	-4.788719	0.578186	-0.067518
H	2.438068	-1.707514	1.931196
H	-2.420297	-2.813785	-1.240001
H	2.764288	4.068027	1.204337
H	2.088178	4.974177	2.557557
H	1.791962	3.245733	2.435105
H	-0.103206	5.954957	-0.344681
H	1.642610	5.672698	-0.454852
H	0.974395	6.586860	0.895117

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	1.886285
Br2	C22	1.887256
O3	C10	1.455335
O3	C9	1.310800
O4	H28	0.965783
O4	C6	1.404995
O5	C9	1.206937
C6	C9	1.535640
C6	C8	1.522379
C6	C7	1.529398
C7	C11	1.388152
C7	C13	1.393146
C8	C14	1.390726
C8	C12	1.392805
C10	C20	1.512165
C10	C19	1.514665
C10	H23	1.091714
C11	H24	1.080841
C11	C15	1.388234
C12	H25	1.082179
C12	C16	1.385949
C13	C17	1.384756
C13	H26	1.082185
C14	H27	1.081849
C14	C18	1.387395
C15	C21	1.383736
C15	H29	1.081316
C16	H30	1.081572
C16	C22	1.386788
C17	C21	1.387839
C17	H31	1.081600
C18	H32	1.081443
C18	C22	1.384545
C19	H33	1.090824
C19	H34	1.089948
C19	H35	1.089667
C20	H38	1.089334
C20	H37	1.090853
C20	H36	1.089852

Solvation input


CPCM Dielectric	-0.03260241Eh
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	-6031.65540614	Eh
Nuclear Repulsion	2555.35589301	Eh
Electronic Energy	-8587.01129916	Eh
One Electron Energy	-13453.30106380	Eh
Two Electron Energy	4866.28976465	Eh
Potential Energy	-12052.19911262	Eh
Kinetic Energy	6020.54370648	Eh
Virial Ratio	2.00184563
Dispersion correction	-0.020540740	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	9.01467	-8.37757	0.63710
y	69.36260	-68.50674	0.85585
z	4.10068	-4.90597	-0.80529
μ [Debye]			3.39773

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-6031.65540614	Eh
Final Single Point Energy	-6031.67594688
CPCM Dielectric	-0.03260241	Eh
Nuclear Repulsion	2555.35589301	Eh
Dispersion correction	-0.020540740	Eh

Report data

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