Bromopropylate_CONF44_water

Title:	Bromopropylate_CONF44_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/352130
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_CONF44_water
Br	5.092362	-2.232214	0.232113
Br	-5.280629	-1.878448	-0.050217
O	0.092582	3.560176	-0.000144
O	0.118933	1.768335	-1.875562
O	-0.298919	2.106212	1.653917
C	0.034510	1.249572	-0.575517
C	1.262376	0.387558	-0.293363
C	-1.259787	0.453648	-0.477360
C	-0.076318	2.358232	0.494232
C	0.058400	4.710069	0.893441
C	2.334859	0.840546	0.465042
C	-2.306038	0.681897	-1.362919
C	1.370898	-0.851049	-0.922459
C	-1.435508	-0.482684	0.537689
C	3.478411	0.068901	0.623950
C	-3.503825	-0.011888	-1.245421
C	2.502865	-1.634374	-0.773844
C	-2.624273	-1.180894	0.668312
C	1.396549	4.853611	1.588008
C	-0.282214	5.900787	0.028215
C	3.551728	-1.167137	0.006021
C	-3.655275	-0.937369	-0.227058
H	-0.733859	4.552641	1.627755
H	2.320199	1.807488	0.951227
H	-2.215755	1.404870	-2.161023
H	0.563400	-1.227029	-1.538007
H	-0.640121	-0.693251	1.239846
H	0.962330	2.225774	-1.985328
H	4.292996	0.448648	1.225583
H	-4.299584	0.183265	-1.951631
H	2.553970	-2.594971	-1.268520
H	-2.729671	-1.906083	1.463761
H	2.204173	4.977402	0.865282
H	1.377610	5.739052	2.223703
H	1.626957	3.999773	2.224659
H	-0.355486	6.789501	0.654240
H	-1.240728	5.769936	-0.474111
H	0.485462	6.083504	-0.724976

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	1.886547
Br2	C22	1.886446
O3	C9	1.310574
O3	C10	1.456680
O4	H28	0.965721
O4	C6	1.402269
O5	C9	1.207450
C6	C9	1.544595
C6	C8	1.522608
C6	C7	1.526543
C7	C11	1.389459
C7	C13	1.393444
C8	C12	1.389588
C8	C14	1.392092
C10	H23	1.091639
C10	C20	1.510776
C10	C19	1.514487
C11	H24	1.082390
C11	C15	1.388668
C12	H25	1.080653
C12	C16	1.389186
C13	C17	1.384570
C13	H26	1.082734
C14	H27	1.081667
C14	C18	1.384818
C15	H29	1.081535
C15	C21	1.383836
C16	H30	1.081688
C16	C22	1.384383
C17	H31	1.081694
C17	C21	1.388025
C18	H32	1.081548
C18	C22	1.387068
C19	H35	1.089703
C19	H34	1.090171
C19	H33	1.090832
C20	H37	1.090047
C20	H36	1.089536
C20	H38	1.090875

Solvation input


CPCM Dielectric	-0.03071585Eh
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	-6031.65628754	Eh
Nuclear Repulsion	2547.08467114	Eh
Electronic Energy	-8578.74095868	Eh
One Electron Energy	-13436.75631245	Eh
Two Electron Energy	4858.01535377	Eh
Potential Energy	-12052.18968658	Eh
Kinetic Energy	6020.53339904	Eh
Virial Ratio	2.00184749
Dispersion correction	-0.020527530	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	5.64384	-4.62304	1.02080
y	73.60953	-71.63951	1.97002
z	0.58691	-1.02783	-0.44091
μ [Debye]			5.74997

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-6031.65628754	Eh
Final Single Point Energy	-6031.67681506
CPCM Dielectric	-0.03071585	Eh
Nuclear Repulsion	2547.08467114	Eh
Dispersion correction	-0.020527530	Eh

Report data

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