Bromopropylate_CONF23_gas

Title:	Bromopropylate_CONF23_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/352167
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_CONF23_gas
Br	5.024472	-2.516175	-0.330158
Br	-5.175457	-1.643365	0.161658
O	-0.055679	3.573745	0.337653
O	0.230860	2.005707	-1.708335
O	0.862304	2.099624	1.753312
C	0.209089	1.365818	-0.464400
C	1.376815	0.390872	-0.441792
C	-1.126224	0.644945	-0.258446
C	0.402769	2.377849	0.682667
C	-0.048213	4.633241	1.319793
C	2.496741	0.629411	-1.230199
C	-1.743093	0.077764	-1.370277
C	1.370171	-0.725169	0.384659
C	-1.742448	0.505737	0.980137
C	3.585007	-0.228829	-1.199449
C	-2.941721	-0.605589	-1.254400
C	2.450115	-1.591465	0.425728
C	-2.945624	-0.172822	1.110136
C	0.010918	5.933493	0.544782
C	-1.283165	4.524182	2.194248
C	3.555665	-1.337521	-0.369775
C	-3.542087	-0.724888	-0.009633
H	0.848808	4.529175	1.934674
H	2.533218	1.488634	-1.884468
H	-1.280538	0.161105	-2.344309
H	0.512074	-0.943817	1.005236
H	-1.291486	0.909557	1.876359
H	-0.391308	2.739812	-1.689789
H	4.444901	-0.027709	-1.823832
H	-3.398981	-1.041066	-2.132349
H	2.420726	-2.456593	1.073890
H	-3.405297	-0.265624	2.084541
H	0.048663	6.773354	1.238169
H	0.899454	5.982475	-0.084301
H	-0.868686	6.063652	-0.087514
H	-1.298023	3.592754	2.759120
H	-2.194724	4.585536	1.598093
H	-1.298008	5.342711	2.914443

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	1.883664
Br2	C22	1.881711
O3	C10	1.444710
O3	C9	1.326415
O4	C6	1.399038
O4	H28	0.962469
O5	C9	1.197857
C6	C9	1.541908
C6	C7	1.521386
C6	C8	1.531384
C7	C11	1.390223
C7	C13	1.388745
C8	C12	1.392261
C8	C14	1.390395
C10	C19	1.514858
C10	C20	1.517126
C10	H23	1.092499
C11	H24	1.080584
C11	C15	1.386306
C12	H25	1.081500
C12	C16	1.384597
C13	H26	1.081320
C13	C17	1.385076
C14	C18	1.387435
C14	H27	1.081504
C15	H29	1.081536
C15	C21	1.385070
C16	C22	1.387125
C16	H30	1.081444
C17	H31	1.081399
C17	C21	1.385479
C18	C22	1.383628
C18	H32	1.081377
C19	H34	1.089789
C19	H33	1.089760
C19	H35	1.091074
C20	H37	1.090919
C20	H38	1.090363
C20	H36	1.089431

Total SCF energy

	Value	Units
Total Energy	-6031.64359146	Eh
Nuclear Repulsion	2551.34828225	Eh
Electronic Energy	-8582.99187371	Eh
One Electron Energy	-13444.65819280	Eh
Two Electron Energy	4861.66631909	Eh
Potential Energy	-12052.23424005	Eh
Kinetic Energy	6020.59064859	Eh
Virial Ratio	2.00183586
Dispersion correction	-0.020315690	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-2.05722	1.34768	-0.70954
y	73.99234	-72.33901	1.65333
z	7.70606	-7.70864	-0.00258
μ [Debye]			4.57308

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-6031.64359146	Eh
Final Single Point Energy	-6031.66390715
Nuclear Repulsion	2551.34828225	Eh
Dispersion correction	-0.020315690	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License