Bromopropylate_CONF30_water

Title:	Bromopropylate_CONF30_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/352134
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_CONF30_water
Br	4.870592	-2.200948	0.344978
Br	-5.090601	-2.257548	-0.056387
O	0.648888	3.472447	0.133643
O	-0.093079	1.914302	-1.898452
O	-0.969197	2.526783	1.354358
C	-0.099200	1.366385	-0.606808
C	1.160475	0.544005	-0.347913
C	-1.327588	0.475678	-0.486638
C	-0.206789	2.517356	0.420981
C	0.687035	4.675745	0.950429
C	1.748543	0.452089	0.908259
C	-2.329722	0.494997	-1.448738
C	1.710996	-0.184477	-1.398527
C	-1.473362	-0.373251	0.607135
C	2.854041	-0.359065	1.122695
C	-3.451357	-0.316014	-1.328296
C	2.816003	-0.996607	-1.201007
C	-2.586850	-1.184263	0.744164
C	2.052475	5.286027	0.731609
C	-0.437925	5.605671	0.547070
C	3.378356	-1.081704	0.063897
C	-3.572858	-1.149771	-0.230537
H	0.579524	4.384207	1.997204
H	1.352894	0.995847	1.757154
H	-2.264505	1.140534	-2.312221
H	1.277763	-0.138094	-2.388604
H	-0.711503	-0.425814	1.373423
H	0.732038	2.394280	-2.042889
H	3.286811	-0.413961	2.112362
H	-4.212975	-0.282624	-2.095660
H	3.220779	-1.555275	-2.034146
H	-2.668923	-1.833710	1.605116
H	2.850126	4.602203	1.022194
H	2.200507	5.574845	-0.309894
H	2.146092	6.182795	1.343424
H	-0.391456	6.509400	1.155012
H	-1.420203	5.159572	0.698720
H	-0.347731	5.900946	-0.499202

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	1.886394
Br2	C22	1.887072
O3	C10	1.454827
O3	C9	1.314133
O4	C6	1.403066
O4	H28	0.965432
O5	C9	1.205217
C6	C9	1.546823
C6	C8	1.522083
C6	C7	1.526472
C7	C13	1.391959
C7	C11	1.390051
C8	C12	1.389346
C8	C14	1.392218
C10	H23	1.091921
C10	C19	1.511540
C10	C20	1.514264
C11	C15	1.387833
C11	H24	1.082974
C12	H25	1.080081
C12	C16	1.389356
C13	C17	1.385500
C13	H26	1.081709
C14	H27	1.081845
C14	C18	1.384331
C15	C21	1.384979
C15	H29	1.081547
C16	H30	1.081677
C16	C22	1.383831
C17	C21	1.386890
C17	H31	1.081700
C18	H32	1.081552
C18	C22	1.386883
C19	H34	1.090898
C19	H35	1.089621
C19	H33	1.090093
C20	H36	1.090174
C20	H37	1.089437
C20	H38	1.090875

Solvation input


CPCM Dielectric	-0.02923214Eh
Parameters:
Epsilon	78.3550
Refrac	1.3328
Epsilon function type	CPCM
Radii (Å):
Br	3.0600
O	1.5200
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-6031.65595899	Eh
Nuclear Repulsion	2552.15917126	Eh
Electronic Energy	-8583.81513025	Eh
One Electron Energy	-13446.93746536	Eh
Two Electron Energy	4863.12233512	Eh
Potential Energy	-12052.18988870	Eh
Kinetic Energy	6020.53392971	Eh
Virial Ratio	2.00184735
Dispersion correction	-0.020166816	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	7.25681	-5.69865	1.55815
y	77.33421	-75.50075	1.83345
z	-1.33615	1.05150	-0.28465
μ [Debye]			6.15850

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-6031.65595899	Eh
Final Single Point Energy	-6031.6761258
CPCM Dielectric	-0.02923214	Eh
Nuclear Repulsion	2552.15917126	Eh
Dispersion correction	-0.020166816	Eh

Report data

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