CYCLOBROMOBRIDGE_S_4

Title:	CYCLOBROMOBRIDGE_S_4
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/286045
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_4
Br	3.551179	-2.931891	0.003843
O	-1.635869	0.784342	1.625951
O	-3.613075	-0.064711	1.960813
O	-5.329368	-2.114984	-1.554406
O	-5.035303	-1.599391	0.582274
C	0.079821	2.143897	0.601861
C	-0.490013	0.756545	0.635334
C	1.238904	2.349355	-0.372682
C	0.888013	3.867944	-0.369501
C	-0.550874	3.437052	0.063159
C	-1.172446	0.231279	-0.637911
C	1.558686	-0.787211	0.213372
C	0.542744	-0.205341	1.225568
C	2.560678	1.705632	-0.021243
C	2.585569	0.219871	-0.408896
C	-0.241172	-0.534876	-1.581442
C	0.724365	-1.480042	-0.876572
C	-2.355220	-0.593355	-0.103054
C	1.006161	4.568222	-1.710092
C	1.609110	4.659217	0.714660
C	2.320569	-1.842004	1.031772
C	-2.594552	0.060539	1.229321
C	-3.548473	-0.650875	-1.059195
C	-4.697341	-1.502131	-0.585602
H	0.441925	2.345021	1.611846
H	0.932739	1.992589	-1.361479
H	-1.182863	3.278190	-0.813146
H	-1.079508	4.067057	0.776664
H	-1.590186	1.091054	-1.169526
H	0.012715	-1.055969	1.664746
H	1.048948	0.294192	2.052676
H	2.781464	1.841729	1.041352
H	3.375637	2.190543	-0.563581
H	2.493289	0.168409	-1.496279
H	3.585580	-0.160508	-0.202961
H	0.321677	0.186409	-2.172838
H	-0.841759	-1.091861	-2.304376
H	0.176082	-2.312912	-0.420777
H	1.383462	-1.931014	-1.618001
H	-2.028193	-1.614623	0.129831
H	2.052370	4.668556	-2.006169
H	0.486206	4.016895	-2.496165
H	0.579190	5.571694	-1.666068
H	2.667440	4.767885	0.472005
H	1.185319	5.661040	0.796998
H	1.541864	4.193744	1.699032
H	1.637475	-2.546978	1.501090
H	2.919142	-1.366973	1.806393
H	-3.951953	0.351822	-1.230283
H	-3.213582	-1.017609	-2.027904
H	-6.084192	-2.603904	-1.198294
H	-4.283044	-0.699660	1.511923

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	1.938786
O2	C7	1.514952
O2	C22	1.265021
O3	C22	1.260221
O3	H52	1.026412
O4	C24	1.309056
O4	H51	0.967273
O5	C24	1.219677
C6	C10	1.536303
C6	C8	1.528208
C6	C7	1.500192
C6	H25	1.091623
C7	C11	1.537131
C7	C13	1.529767
C8	C9	1.558604
C8	C14	1.511613
C8	H26	1.094869
C9	C10	1.563093
C9	C20	1.523647
C9	C19	1.517080
C10	H27	1.092043
C10	H28	1.088784
C11	C18	1.537871
C11	C16	1.531181
C11	H29	1.093771
C12	C15	1.567138
C12	C13	1.547660
C12	C17	1.537558
C12	C21	1.537151
C13	H30	1.094247
C13	H31	1.090818
C14	C15	1.535702
C14	H32	1.093790
C14	H33	1.092441
C15	H34	1.092504
C15	H35	1.089550
C16	C17	1.523956
C16	H37	1.092507
C16	H36	1.089404
C17	H38	1.096374
C17	H39	1.089725
C18	C23	1.530153
C18	C22	1.503356
C18	H40	1.097347
C19	H41	1.091917
C19	H42	1.091891
C19	H43	1.091420
C20	H44	1.091216
C20	H46	1.090952
C20	H45	1.090884
C21	H48	1.088109
C21	H47	1.088056
C23	C24	1.506262
C23	H49	1.094289
C23	H50	1.088597

Total SCF energy

	Value	Units
Total Energy	-3615.91558224	Eh
Nuclear Repulsion	2769.23731788	Eh
Electronic Energy	-6385.15290011	Eh
One Electron Energy	-10484.30466879	Eh
Two Electron Energy	4099.15176867	Eh
Potential Energy	-7222.70909691	Eh
Kinetic Energy	3606.79351468	Eh
Virial Ratio	2.00252913
Dispersion correction	-0.033087164	Eh

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	-29.56952	25.63697	-3.93255
y	57.91611	-57.62139	0.29472
z	-7.64115	6.99850	-0.64265
μ [Debye]			10.15600

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-3615.91558224	Eh
Final Single Point Energy	-3615.95143703
Nuclear Repulsion	2769.23731788	Eh
Zero point vibrational energy	0.45522102	Eh
Dispersion correction	-0.033087164	Eh


Total enthalpy	-3615.47309772	Eh
Final Gibbs free energy	-3615.5443589	Eh

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