Bromopropylate_CONF45_water

Title:	Bromopropylate_CONF45_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/352129
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_CONF45_water
Br	5.091078	-2.227515	-0.191285
Br	-5.279558	-1.893345	-0.335158
O	-0.004038	3.517719	0.526353
O	0.007893	2.004996	-1.571570
O	0.333489	1.848893	1.977831
C	0.014148	1.308670	-0.353271
C	1.258224	0.431499	-0.330245
C	-1.265689	0.486734	-0.239274
C	0.139054	2.257802	0.858725
C	0.082167	4.542473	1.555854
C	2.344593	0.715903	-1.148691
C	-1.415914	-0.625234	-1.065576
C	1.341607	-0.650839	0.541136
C	-2.339634	0.875837	0.550886
C	3.488834	-0.070485	-1.112426
C	-2.598866	-1.342959	-1.094086
C	2.476662	-1.443061	0.589602
C	-3.535360	0.169523	0.532497
C	1.535589	4.882979	1.807543
C	-0.717491	5.718287	1.043553
C	3.545075	-1.146815	-0.243498
C	-3.655460	-0.935307	-0.291918
H	-0.379070	4.157047	2.467154
H	2.325466	1.552885	-1.832023
H	-0.601990	-0.948828	-1.701744
H	0.512996	-0.903263	1.189250
H	-2.286127	1.742386	1.196800
H	-0.808841	2.514813	-1.643911
H	4.316604	0.168888	-1.766124
H	-2.684800	-2.204753	-1.742004
H	2.511362	-2.282385	1.270868
H	-4.354030	0.497732	1.158331
H	2.014935	5.255209	0.901291
H	1.595173	5.665262	2.563908
H	2.102220	4.027801	2.174846
H	-0.716143	6.507347	1.794941
H	-1.755285	5.443791	0.853726
H	-0.289999	6.127694	0.127206

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	1.886999
Br2	C22	1.886107
O3	C10	1.455137
O3	C9	1.310854
O4	C6	1.403268
O4	H28	0.965506
O5	C9	1.207232
C6	C9	1.544470
C6	C7	1.522394
C6	C8	1.525305
C7	C11	1.389582
C7	C13	1.392018
C8	C14	1.388925
C8	C12	1.393490
C10	C19	1.513845
C10	H23	1.091678
C10	C20	1.511438
C11	H24	1.080670
C11	C15	1.388888
C12	H25	1.082541
C12	C16	1.383950
C13	C17	1.385032
C13	H26	1.081834
C14	H27	1.082116
C14	C18	1.388877
C15	C21	1.384444
C15	H29	1.081584
C16	H30	1.081606
C16	C22	1.387820
C17	H31	1.081569
C17	C21	1.386839
C18	H32	1.081485
C18	C22	1.383739
C19	H34	1.089773
C19	H35	1.089638
C19	H33	1.090697
C20	H37	1.090137
C20	H36	1.089588
C20	H38	1.090897

Solvation input


CPCM Dielectric	-0.03029968Eh
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	-6031.65631677	Eh
Nuclear Repulsion	2545.15922508	Eh
Electronic Energy	-8576.81554186	Eh
One Electron Energy	-13432.92174473	Eh
Two Electron Energy	4856.10620288	Eh
Potential Energy	-12052.19846971	Eh
Kinetic Energy	6020.54215294	Eh
Virial Ratio	2.00184604
Dispersion correction	-0.020307269	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	3.16650	-4.02810	-0.86160
y	73.45584	-71.40146	2.05438
z	11.47385	-11.65769	-0.18384
μ [Debye]			5.68171

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-6031.65631677	Eh
Final Single Point Energy	-6031.67662404
CPCM Dielectric	-0.03029968	Eh
Nuclear Repulsion	2545.15922508	Eh
Dispersion correction	-0.020307269	Eh

Report data

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