Bromopropylate_CONF8_water

Title:	Bromopropylate_CONF8_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/352123
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_CONF8_water
Br	5.222249	-2.050801	-0.033404
Br	-5.046383	-1.550703	1.016822
O	-0.227892	2.676574	0.475949
O	-0.097643	1.144653	-2.689832
O	0.422001	3.477960	-1.509989
C	0.041778	1.110855	-1.295865
C	1.320894	0.361294	-0.915414
C	-1.196377	0.423198	-0.735929
C	0.097010	2.567019	-0.789130
C	-0.167460	3.976732	1.126256
C	2.179951	0.750639	0.105452
C	-1.163693	-0.232029	0.490310
C	1.639295	-0.778937	-1.650966
C	-2.400166	0.476978	-1.431220
C	3.337712	0.033189	0.380391
C	-2.302038	-0.819580	1.019190
C	2.787679	-1.505636	-1.387636
C	-3.546707	-0.113081	-0.918641
C	-1.469490	4.712189	0.893242
C	0.101792	3.702178	2.587973
C	3.638090	-1.086322	-0.374996
C	-3.490050	-0.755426	0.307172
H	0.665857	4.538962	0.700654
H	1.977674	1.615928	0.721021
H	-0.244826	-0.297356	1.057870
H	0.990713	-1.119064	-2.446829
H	-2.471335	0.983186	-2.383257
H	0.619482	1.673341	-3.063691
H	3.987109	0.364992	1.179309
H	-2.246518	-1.318795	1.977071
H	3.008842	-2.383729	-1.979261
H	-4.467658	-0.060607	-1.483610
H	-2.313254	4.156102	1.304290
H	-1.430819	5.680973	1.391223
H	-1.654573	4.893526	-0.165358
H	-0.701876	3.121815	3.043398
H	0.176775	4.648453	3.123011
H	1.041662	3.167077	2.727760

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	1.885859
Br2	C22	1.886330
O3	C10	1.454978
O3	C9	1.310721
O4	C6	1.401330
O4	H28	0.966204
O5	C9	1.206263
C6	C9	1.542804
C6	C7	1.530595
C6	C8	1.522967
C7	C11	1.389869
C7	C13	1.393751
C8	C14	1.391197
C8	C12	1.390702
C10	C19	1.513431
C10	C20	1.511454
C10	H23	1.091630
C11	H24	1.081002
C11	C15	1.389509
C12	H25	1.081993
C12	C16	1.385915
C13	C17	1.384276
C13	H26	1.081547
C14	H27	1.080595
C14	C18	1.387611
C15	H29	1.081702
C15	C21	1.383525
C16	H30	1.081589
C16	C22	1.386527
C17	H31	1.081656
C17	C21	1.387250
C18	C22	1.385076
C18	H32	1.081709
C19	H34	1.089965
C19	H33	1.090931
C19	H35	1.089850
C20	H37	1.089644
C20	H38	1.090518
C20	H36	1.090924

Solvation input


CPCM Dielectric	-0.02717217Eh
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	-6031.65696424	Eh
Nuclear Repulsion	2574.83660898	Eh
Electronic Energy	-8606.49357322	Eh
One Electron Energy	-13491.79968068	Eh
Two Electron Energy	4885.30610747	Eh
Potential Energy	-12052.20060824	Eh
Kinetic Energy	6020.54364400	Eh
Virial Ratio	2.00184590
Dispersion correction	-0.020955597	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-4.46055	4.78237	0.32182
y	61.48501	-60.49391	0.99110
z	-3.88735	4.94686	1.05951
μ [Debye]			3.77729

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-6031.65696424	Eh
Final Single Point Energy	-6031.67791984
CPCM Dielectric	-0.02717217	Eh
Nuclear Repulsion	2574.83660898	Eh
Dispersion correction	-0.020955597	Eh

Report data

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