Bromopropylate_CONF1_gas

Title:	Bromopropylate_CONF1_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/352171
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_CONF1_gas
Br	5.189930	-1.893879	0.389838
Br	-5.262660	-1.717558	0.457247
O	0.050173	2.521473	0.590813
O	0.078503	1.139568	-2.670461
O	-0.205049	3.429898	-1.438495
C	0.005538	1.045667	-1.281255
C	1.257637	0.321307	-0.802806
C	-1.284941	0.352015	-0.841923
C	-0.054614	2.478024	-0.716101
C	-0.049776	3.795831	1.266475
C	2.462092	1.009368	-0.697057
C	-2.278638	0.081184	-1.771817
C	1.262084	-1.048842	-0.582832
C	-1.500241	-0.011404	0.486466
C	3.632210	0.361198	-0.342966
C	-3.465964	-0.531051	-1.393594
C	2.426195	-1.717448	-0.232843
C	-2.677103	-0.625837	0.876979
C	-0.522104	3.485345	2.670895
C	1.294087	4.498498	1.236637
C	3.605679	-1.004955	-0.104959
C	-3.659535	-0.881073	-0.068891
H	-0.796113	4.404843	0.750819
H	2.511914	2.072682	-0.899513
H	-2.128537	0.334256	-2.811238
H	0.349664	-1.620484	-0.684974
H	-0.739189	0.167057	1.233503
H	-0.088047	2.061907	-2.910443
H	4.554619	0.919024	-0.258629
H	-4.225708	-0.733438	-2.136041
H	2.402708	-2.785498	-0.065777
H	-2.819933	-0.906634	1.911434
H	0.199841	2.866802	3.205317
H	-0.648350	4.411975	3.230193
H	-1.481243	2.968106	2.661858
H	1.604414	4.734249	0.219566
H	2.065487	3.888836	1.708728
H	1.229564	5.438951	1.784183

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	1.882780
Br2	C22	1.883225
O3	C9	1.311828
O3	C10	1.445855
O4	C6	1.394286
O4	H28	0.967491
O5	C9	1.204387
C6	C7	1.523602
C6	C9	1.540994
C6	C8	1.529543
C7	C11	1.391159
C7	C13	1.387702
C8	C12	1.387619
C8	C14	1.393931
C10	H23	1.092619
C10	C19	1.513899
C10	C20	1.516773
C11	H24	1.083562
C11	C15	1.383720
C12	H25	1.080265
C12	C16	1.388390
C13	H26	1.081535
C13	C17	1.387329
C14	H27	1.081255
C14	C18	1.383847
C15	H29	1.081259
C15	C21	1.386984
C16	H30	1.081388
C16	C22	1.383771
C17	C21	1.383901
C17	H31	1.081293
C18	H32	1.081362
C18	C22	1.387439
C19	H34	1.089677
C19	H35	1.089755
C19	H33	1.090599
C20	H38	1.090148
C20	H37	1.090695
C20	H36	1.089181

Total SCF energy

	Value	Units
Total Energy	-6031.64629656	Eh
Nuclear Repulsion	2577.49255871	Eh
Electronic Energy	-8609.13885527	Eh
One Electron Energy	-13496.54390476	Eh
Two Electron Energy	4887.40504949	Eh
Potential Energy	-12052.24946778	Eh
Kinetic Energy	6020.60317122	Eh
Virial Ratio	2.00183422
Dispersion correction	-0.021151216	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	2.54553	-2.52089	0.02465
y	60.05548	-59.06118	0.99430
z	-1.48302	2.34418	0.86117
μ [Debye]			3.34403

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-6031.64629656	Eh
Final Single Point Energy	-6031.66744778
Nuclear Repulsion	2577.49255871	Eh
Dispersion correction	-0.021151216	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License