Bromopropylate_CONF26_gas

Title:	Bromopropylate_CONF26_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/352165
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_CONF26_gas
Br	5.126278	-2.538139	-0.502878
Br	-5.185779	-1.612799	0.084815
O	-0.201347	3.442470	0.244681
O	0.351096	1.915018	-1.800495
O	0.848705	2.061764	1.664377
C	0.258534	1.274190	-0.558284
C	1.428510	0.306769	-0.497218
C	-1.089948	0.574742	-0.382068
C	0.366498	2.294043	0.592989
C	-0.353358	4.479862	1.238782
C	2.720413	0.817459	-0.594015
C	-1.519388	0.123795	0.863827
C	1.265136	-1.066462	-0.415914
C	-1.900676	0.346161	-1.486194
C	3.822711	-0.016323	-0.591972
C	-2.734707	-0.524239	1.008244
C	2.360854	-1.919924	-0.417784
C	-3.119812	-0.303172	-1.356031
C	-0.451360	5.787095	0.480929
C	-1.582065	4.197006	2.081734
C	3.634350	-1.388798	-0.503013
C	-3.533587	-0.731785	-0.106016
H	0.536363	4.485042	1.872426
H	2.880577	1.884858	-0.675051
H	-0.898995	0.258146	1.740231
H	0.276968	-1.500531	-0.355947
H	-1.577816	0.661011	-2.468737
H	-0.219934	2.690947	-1.791656
H	4.817408	0.401720	-0.661167
H	-3.048430	-0.866428	1.984844
H	2.209134	-2.988610	-0.356441
H	-3.734161	-0.473114	-2.229777
H	-0.541742	6.613550	1.184979
H	0.435144	5.965157	-0.127245
H	-1.326867	5.807535	-0.169089
H	-1.714923	4.990211	2.817764
H	-1.492259	3.257717	2.625476
H	-2.480726	4.156824	1.465091

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	1.883304
Br2	C22	1.882111
O3	C9	1.327649
O3	C10	1.444827
O4	H28	0.963441
O4	C6	1.400827
O5	C9	1.197643
C6	C9	1.541813
C6	C7	1.519367
C6	C8	1.529275
C7	C11	1.392547
C7	C13	1.385303
C8	C14	1.388749
C8	C12	1.392848
C10	C20	1.516673
C10	C19	1.514201
C10	H23	1.092307
C11	H24	1.082386
C11	C15	1.382121
C12	H25	1.082138
C12	C16	1.384848
C13	H26	1.080966
C13	C17	1.388884
C14	C18	1.387396
C14	H27	1.081092
C15	H29	1.081189
C15	C21	1.388194
C16	H30	1.081325
C16	C22	1.386672
C17	H31	1.081144
C17	C21	1.382444
C18	H32	1.081544
C18	C22	1.384722
C19	H33	1.089442
C19	H35	1.090621
C19	H34	1.089711
C20	H37	1.089029
C20	H36	1.090214
C20	H38	1.090621

Total SCF energy

	Value	Units
Total Energy	-6031.64298530	Eh
Nuclear Repulsion	2555.37362171	Eh
Electronic Energy	-8587.01660701	Eh
One Electron Energy	-13452.59690781	Eh
Two Electron Energy	4865.58030080	Eh
Potential Energy	-12052.24270147	Eh
Kinetic Energy	6020.59971617	Eh
Virial Ratio	2.00183425
Dispersion correction	-0.020536247	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-4.94823	4.19574	-0.75250
y	71.75948	-70.19251	1.56698
z	8.15572	-8.11701	0.03871
μ [Debye]			4.41949

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-6031.6429853	Eh
Final Single Point Energy	-6031.66352155
Nuclear Repulsion	2555.37362171	Eh
Dispersion correction	-0.020536247	Eh

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