CYCLOBROMOBRIDGE_S_2

Title:	CYCLOBROMOBRIDGE_S_2
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/286047
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_2
Br	-1.535418	3.607329	-0.455369
O	-0.238781	-1.188793	-1.659471
O	-2.197396	-2.041066	-2.086474
O	-4.645598	-2.850300	1.500295
O	-4.200791	-2.454436	-0.636027
C	1.976378	-0.930847	-0.720019
C	0.540501	-0.538047	-0.534217
C	2.944504	-0.381370	0.327878
C	3.905848	-1.551989	-0.038871
C	2.636482	-2.307475	-0.549895
C	-0.197671	-1.060204	0.707540
C	0.647589	1.835735	0.497281
C	0.388632	0.967198	-0.747779
C	3.238923	1.101366	0.291836
C	2.138451	1.911898	0.993518
C	-0.086694	-0.150552	1.933046
C	-0.274667	1.327985	1.617006
C	-1.632971	-1.278544	0.198776
C	4.639098	-2.183060	1.129960
C	4.876624	-1.216817	-1.164113
C	0.289073	3.290336	0.149513
C	-1.387060	-1.540685	-1.261251
C	-2.402969	-2.356192	0.964151
C	-3.830193	-2.545448	0.522093
H	2.270434	-0.537837	-1.695167
H	2.566016	-0.633375	1.323089
H	2.195326	-2.901872	0.252892
H	2.735052	-2.925314	-1.440903
H	0.214805	-2.043233	0.953258
H	-0.634514	1.175277	-1.068128
H	1.029588	1.270530	-1.576869
H	3.379947	1.438311	-0.738792
H	4.175396	1.316273	0.811944
H	2.151552	1.632554	2.049932
H	2.446082	2.959318	0.978140
H	0.884509	-0.313721	2.398737
H	-0.819403	-0.463329	2.680462
H	-1.311659	1.517268	1.328149
H	-0.107251	1.911048	2.524584
H	-2.192588	-0.335046	0.233347
H	5.394775	-1.503316	1.529148
H	3.953698	-2.437347	1.941062
H	5.149194	-3.097978	0.823586
H	5.641673	-0.520056	-0.817466
H	5.384200	-2.119469	-1.507009
H	4.387674	-0.767759	-2.029785
H	0.926002	3.661585	-0.650152
H	0.412873	3.926775	1.021919
H	-1.911426	-3.328090	0.857939
H	-2.391728	-2.118830	2.026357
H	-5.533914	-3.006991	1.151230
H	-3.086379	-2.243760	-1.616765

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	1.948110
O2	C7	1.515568
O2	C22	1.265287
O3	C22	1.260166
O3	H52	1.025672
O4	C24	1.309465
O4	H51	0.967214
O5	C24	1.219372
C6	C10	1.536159
C6	C8	1.528817
C6	C7	1.500186
C6	H25	1.091714
C7	C11	1.536068
C7	C13	1.527886
C8	C9	1.558536
C8	C14	1.512114
C8	H26	1.094168
C9	C10	1.563072
C9	C20	1.523455
C9	C19	1.517258
C10	H27	1.091968
C10	H28	1.088732
C11	C18	1.538376
C11	C16	1.530244
C11	H29	1.094011
C12	C15	1.573125
C12	C13	1.539997
C12	C21	1.537966
C12	C17	1.536929
C13	H30	1.092130
C13	H31	1.090974
C14	C15	1.536346
C14	H32	1.093441
C14	H33	1.092556
C15	H34	1.092802
C15	H35	1.091770
C16	C17	1.523577
C16	H37	1.092393
C16	H36	1.089370
C17	H38	1.092986
C17	H39	1.091645
C18	C23	1.529713
C18	C22	1.503619
C18	H40	1.097522
C19	H41	1.091994
C19	H42	1.091935
C19	H43	1.091393
C20	H44	1.091302
C20	H46	1.090923
C20	H45	1.090867
C21	H47	1.087644
C21	H48	1.086956
C23	C24	1.506055
C23	H49	1.094295
C23	H50	1.088462

Total SCF energy

	Value	Units
Total Energy	-3615.91860540	Eh
Nuclear Repulsion	2814.40934245	Eh
Electronic Energy	-6430.32794785	Eh
One Electron Energy	-10574.54086942	Eh
Two Electron Energy	4144.21292156	Eh
Potential Energy	-7222.71530231	Eh
Kinetic Energy	3606.79669691	Eh
Virial Ratio	2.00252909
Dispersion correction	-0.033408971	Eh

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	50.98559	-51.94043	-0.95484
y	-45.57798	43.04515	-2.53283
z	16.00468	-14.71955	1.28512
μ [Debye]			7.61628

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-3615.9186054	Eh
Final Single Point Energy	-3615.95488428
Nuclear Repulsion	2814.40934245	Eh
Zero point vibrational energy	0.45540704	Eh
Dispersion correction	-0.033408971	Eh


Total enthalpy	-3615.47639952	Eh
Final Gibbs free energy	-3615.54744933	Eh

Report data

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