CYCLOBROMOBRIDGE_S_1

Title:	CYCLOBROMOBRIDGE_S_1
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/286048
Program:	Orca 5.0.2 - RELEASE
Author:	Ieritano, Christian: Haack, Alexander
Formula:	C19H28BrO4
Calculation type:	Geometry optimization Minimum
Method:	DFT ( wB97X-D3 Grid 0.1 )

JOB |

Atomic coordinates [Å]

52
CYCLOBROMOBRIDGE_S_1
Br	3.551028	-2.932391	0.004446
O	-1.635555	0.784643	1.625893
O	-3.612906	-0.064000	1.960873
O	-5.330529	-2.112813	-1.554464
O	-5.035548	-1.598200	0.582315
C	0.080277	2.143876	0.601737
C	-0.489765	0.756597	0.635360
C	1.239434	2.349130	-0.372742
C	0.888753	3.867770	-0.369627
C	-0.550233	3.437067	0.062910
C	-1.172192	0.231294	-0.637890
C	1.558775	-0.787449	0.213580
C	0.542897	-0.205341	1.225687
C	2.561100	1.705200	-0.021240
C	2.585672	0.219450	-0.408947
C	-0.241030	-0.535201	-1.581258
C	0.724361	-1.480401	-0.876217
C	-2.355210	-0.592991	-0.103021
C	1.007119	4.568008	-1.710219
C	1.609855	4.658975	0.714581
C	2.320637	-1.842107	1.032186
C	-2.594415	0.061016	1.229318
C	-3.548402	-0.650260	-1.059244
C	-4.697793	-1.500776	-0.585607
H	0.442348	2.345057	1.611725
H	0.933259	1.992383	-1.361547
H	-1.182102	3.278206	-0.813484
H	-1.078914	4.067172	0.776290
H	-1.589685	1.091096	-1.169656
H	0.012758	-1.055852	1.664961
H	1.049141	0.294227	2.052749
H	2.781864	1.841246	1.041366
H	3.376159	2.189978	-0.563543
H	2.493074	0.168088	-1.496308
H	3.585668	-0.161142	-0.203330
H	0.321941	0.185889	-2.172775
H	-0.841699	-1.092213	-2.304103
H	0.175951	-2.313094	-0.420251
H	1.383385	-1.931613	-1.617564
H	-2.028447	-1.614327	0.129943
H	2.053369	4.668199	-2.006195
H	0.487169	4.016740	-2.496335
H	0.580278	5.571539	-1.666253
H	2.668216	4.767523	0.472001
H	1.186174	5.660848	0.796873
H	1.542490	4.193529	1.698956
H	1.637500	-2.546858	1.501778
H	2.919302	-1.366897	1.806629
H	-3.951359	0.352582	-1.230732
H	-3.213601	-1.017479	-2.027805
H	-6.085665	-2.601248	-1.198347
H	-4.283080	-0.698805	1.511992

Atom		x	y	z	BASIS SET
Atom		x	y	z	TYPE	(Primitive) / [Contracted]

MOLECULAR INFO


Multiplicity	1
Charge	1

Bond distances

Atom1	Atom2	Distance
Br1	C21	1.938770
O2	C7	1.514852
O2	C22	1.265038
O3	C22	1.260209
O3	H52	1.026452
O4	C24	1.309056
O4	H51	0.967274
O5	C24	1.219677
C6	C10	1.536301
C6	C8	1.528196
C6	C7	1.500207
C6	H25	1.091625
C7	C11	1.537145
C7	C13	1.529772
C8	C9	1.558607
C8	C14	1.511622
C8	H26	1.094873
C9	C10	1.563098
C9	C20	1.523647
C9	C19	1.517080
C10	H27	1.092045
C10	H28	1.088782
C11	C18	1.537876
C11	C16	1.531183
C11	H29	1.093771
C12	C15	1.567132
C12	C13	1.547649
C12	C17	1.537559
C12	C21	1.537157
C13	H30	1.094248
C13	H31	1.090817
C14	C15	1.535700
C14	H32	1.093790
C14	H33	1.092439
C15	H34	1.092505
C15	H35	1.089551
C16	C17	1.523964
C16	H37	1.092507
C16	H36	1.089403
C17	H38	1.096374
C17	H39	1.089725
C18	C23	1.530147
C18	C22	1.503353
C18	H40	1.097348
C19	H41	1.091915
C19	H42	1.091890
C19	H43	1.091421
C20	H44	1.091218
C20	H46	1.090950
C20	H45	1.090884
C21	H48	1.088111
C21	H47	1.088056
C23	C24	1.506257
C23	H49	1.094292
C23	H50	1.088601

Total SCF energy

	Value	Units
Total Energy	-3615.91557905	Eh
Nuclear Repulsion	2769.26830733	Eh
Electronic Energy	-6385.18388637	Eh
One Electron Energy	-10484.36576556	Eh
Two Electron Energy	4099.18187918	Eh
Potential Energy	-7222.70925985	Eh
Kinetic Energy	3606.79368080	Eh
Virial Ratio	2.00252909
Dispersion correction	-0.033086968	Eh

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	-29.56231	25.62909	-3.93321
y	57.91942	-57.62390	0.29552
z	-7.64876	7.00583	-0.64293
μ [Debye]			10.15793

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-3615.91557905	Eh
Final Single Point Energy	-3615.95143686
Nuclear Repulsion	2769.26830733	Eh
Zero point vibrational energy	0.45521993	Eh
Dispersion correction	-0.033086968	Eh


Total enthalpy	-3615.47309867	Eh
Final Gibbs free energy	-3615.54435992	Eh

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