Bromopropylate_CONF9_gas

Title:	Bromopropylate_CONF9_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/352163
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_CONF9_gas
Br	5.113446	-1.843414	0.284057
Br	-5.174112	-1.907165	0.672982
O	0.437907	2.610037	0.476186
O	-0.132639	1.157859	-2.673366
O	-0.363220	3.470514	-1.429720
C	-0.107647	1.088893	-1.279198
C	1.153149	0.331608	-0.881674
C	-1.374832	0.404954	-0.759460
C	-0.028715	2.535728	-0.751253
C	0.576804	3.905926	1.102045
C	1.185113	-0.558635	0.181822
C	-1.954345	-0.578594	-1.556172
C	2.325066	0.556567	-1.597272
C	-1.959841	0.682761	0.471058
C	2.357728	-1.210064	0.535206
C	-3.079381	-1.270383	-1.139508
C	3.504489	-0.082252	-1.253719
C	-3.091321	0.002649	0.898573
C	-0.756361	4.366352	1.660455
C	1.633703	3.736117	2.172498
C	3.514270	-0.965777	-0.185160
C	-3.645069	-0.975634	0.091883
H	0.921809	4.617481	0.347969
H	0.288990	-0.765538	0.750370
H	-1.522267	-0.814993	-2.518383
H	2.326456	1.232388	-2.441361
H	-1.540298	1.425594	1.133651
H	-0.595512	1.969080	-2.920449
H	2.357651	-1.904062	1.364419
H	-3.506582	-2.033046	-1.776167
H	4.404415	0.105838	-1.823022
H	-3.528575	0.240924	1.858383
H	-0.637220	5.341193	2.133867
H	-1.510966	4.470033	0.882111
H	-1.126281	3.675475	2.420082
H	1.816241	4.691087	2.664601
H	2.575977	3.389207	1.750032
H	1.316533	3.022171	2.933411

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	1.883554
Br2	C22	1.882392
O3	C9	1.315243
O3	C10	1.445794
O4	C6	1.396096
O4	H28	0.966116
O5	C9	1.202512
C6	C9	1.542170
C6	C8	1.530901
C6	C7	1.523520
C7	C13	1.391430
C7	C11	1.387292
C8	C14	1.390535
C8	C12	1.392103
C10	H23	1.092689
C10	C20	1.513849
C10	C19	1.516952
C11	C15	1.387179
C11	H24	1.081246
C12	H25	1.080938
C12	C16	1.384878
C13	H26	1.081306
C13	C17	1.384614
C14	H27	1.080207
C14	C18	1.387649
C15	H29	1.081308
C15	C21	1.384266
C16	H30	1.081430
C16	C22	1.386796
C17	C21	1.386553
C17	H31	1.081365
C18	H32	1.081296
C18	C22	1.383627
C19	H34	1.089035
C19	H33	1.090242
C19	H35	1.091414
C20	H37	1.089360
C20	H36	1.089703
C20	H38	1.090552

Total SCF energy

	Value	Units
Total Energy	-6031.64582103	Eh
Nuclear Repulsion	2578.03779801	Eh
Electronic Energy	-8609.68361904	Eh
One Electron Energy	-13497.74383062	Eh
Two Electron Energy	4888.06021158	Eh
Potential Energy	-12052.24715071	Eh
Kinetic Energy	6020.60132967	Eh
Virial Ratio	2.00183445
Dispersion correction	-0.020976736	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	2.47106	-2.42845	0.04261
y	61.73005	-60.74561	0.98444
z	-2.61660	3.34077	0.72417
μ [Debye]			3.10824

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-6031.64582103	Eh
Final Single Point Energy	-6031.66679777
Nuclear Repulsion	2578.03779801	Eh
Dispersion correction	-0.020976736	Eh

Report data

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