CYCLOBROMOBRIDGE_S_3

Title:	CYCLOBROMOBRIDGE_S_3
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/286046
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_3
Br	-3.316939	-2.630805	-0.585011
O	1.210594	0.306347	-1.680477
O	3.221345	-0.307983	-2.248013
O	5.987451	-0.828471	1.158309
O	5.181464	-1.092096	-0.890981
C	-0.535948	1.647262	-0.681781
C	0.309257	0.425769	-0.468043
C	-1.498385	1.986766	0.456749
C	-1.493703	3.456037	-0.063086
C	-0.109808	3.123081	-0.708623
C	1.322379	0.448373	0.688310
C	-1.234808	-1.176149	0.858371
C	-0.576815	-0.818350	-0.490079
C	-2.692796	1.080177	0.649781
C	-2.311527	-0.188031	1.425230
C	0.779767	-0.098733	2.011825
C	-0.079146	-1.350576	1.864852
C	2.531262	-0.319699	0.127895
C	-1.495391	4.527894	1.010713
C	-2.568076	3.739633	-1.105469
C	-1.871190	-2.563251	0.707810
C	2.359987	-0.103374	-1.350468
C	3.869610	0.115702	0.728474
C	5.062552	-0.666884	0.245527
H	-1.124551	1.452004	-1.579856
H	-0.933874	2.020732	1.394579
H	0.701820	3.352336	-0.014653
H	0.117116	3.557262	-1.680983
H	1.637064	1.485410	0.836258
H	0.031955	-1.681167	-0.779754
H	-1.324128	-0.702932	-1.273981
H	-3.144825	0.825164	-0.312085
H	-3.467242	1.590461	1.227243
H	-1.987521	0.127352	2.420518
H	-3.226433	-0.757206	1.588721
H	0.201100	0.685209	2.498572
H	1.614948	-0.301337	2.686496
H	0.542125	-2.195013	1.545920
H	-0.475456	-1.622742	2.844729
H	2.398841	-1.398059	0.280698
H	-2.459654	4.565384	1.521713
H	-0.724363	4.342992	1.761539
H	-1.313375	5.513927	0.579644
H	-3.555723	3.766843	-0.642315
H	-2.395244	4.710735	-1.571523
H	-2.597513	2.994600	-1.901702
H	-2.300912	-2.889649	1.651953
H	-1.145431	-3.304113	0.378507
H	4.070173	1.166318	0.497301
H	3.816270	0.044003	1.813400
H	6.747422	-1.290848	0.778531
H	4.084739	-0.659658	-1.822931

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	1.940654
O2	C7	1.515476
O2	C22	1.264073
O3	C22	1.260710
O3	H52	1.024607
O4	C24	1.309473
O4	H51	0.967254
O5	C24	1.219260
C6	C10	1.536346
C6	C8	1.528986
C6	C7	1.500700
C6	H25	1.091383
C7	C11	1.537556
C7	C13	1.527561
C8	C9	1.558527
C8	C14	1.511880
C8	H26	1.095149
C9	C10	1.562928
C9	C20	1.523570
C9	C19	1.517209
C10	H27	1.092196
C10	H28	1.088803
C11	C18	1.537985
C11	C16	1.531484
C11	H29	1.093783
C12	C15	1.567492
C12	C13	1.542495
C12	C17	1.542395
C12	C21	1.533526
C13	H30	1.094973
C13	H31	1.089174
C14	C15	1.534614
C14	H32	1.092954
C14	H33	1.092529
C15	H34	1.093181
C15	H35	1.089836
C16	C17	1.525268
C16	H37	1.092592
C16	H36	1.089194
C17	H38	1.095796
C17	H39	1.091465
C18	C23	1.530178
C18	C22	1.503891
C18	H40	1.097153
C19	H42	1.091976
C19	H41	1.091938
C19	H43	1.091426
C20	H44	1.091191
C20	H45	1.090925
C20	H46	1.090838
C21	H48	1.088137
C21	H47	1.087475
C23	C24	1.506250
C23	H49	1.094285
C23	H50	1.088600

Total SCF energy

	Value	Units
Total Energy	-3615.91723029	Eh
Nuclear Repulsion	2800.21803000	Eh
Electronic Energy	-6416.13526029	Eh
One Electron Energy	-10546.34702225	Eh
Two Electron Energy	4130.21176196	Eh
Potential Energy	-7222.71474152	Eh
Kinetic Energy	3606.79751124	Eh
Virial Ratio	2.00252848
Dispersion correction	-0.033440710	Eh

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	26.24228	-21.98527	4.25700
y	50.61134	-50.10225	0.50908
z	20.02445	-18.64742	1.37703
μ [Debye]			11.44584

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-3615.91723029	Eh
Final Single Point Energy	-3615.95351881
Nuclear Repulsion	2800.21803	Eh
Zero point vibrational energy	0.45540756	Eh
Dispersion correction	-0.033440710	Eh


Total enthalpy	-3615.47506982	Eh
Final Gibbs free energy	-3615.5460286	Eh

Report data

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