Bromopropylate_CONF23_water

Title:	Bromopropylate_CONF23_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/352137
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_CONF23_water
Br	5.027807	-2.498887	-0.324834
Br	-5.166621	-1.643053	0.206658
O	-0.040106	3.574544	0.349107
O	0.216043	2.017672	-1.734364
O	0.938416	2.088432	1.706476
C	0.202750	1.375401	-0.487931
C	1.371775	0.400291	-0.470767
C	-1.127542	0.653091	-0.266879
C	0.425689	2.386750	0.655472
C	-0.042625	4.625009	1.355465
C	2.500100	0.642716	-1.247580
C	-1.713994	0.012186	-1.356195
C	1.358632	-0.719067	0.353585
C	-1.771308	0.590052	0.963616
C	3.589862	-0.215242	-1.209088
C	-2.910721	-0.673089	-1.225766
C	2.440063	-1.584957	0.404628
C	-2.972348	-0.090422	1.109773
C	0.049245	5.934116	0.606245
C	-1.303377	4.502598	2.184951
C	3.552472	-1.324361	-0.379833
C	-3.535555	-0.716995	0.012293
H	0.839195	4.504961	1.986630
H	2.556877	1.505364	-1.895991
H	-1.238920	0.034272	-2.327791
H	0.498308	-0.941493	0.970670
H	-1.357225	1.056143	1.846950
H	-0.548498	2.603194	-1.805741
H	4.451507	-0.005858	-1.828465
H	-3.339787	-1.162211	-2.089928
H	2.401565	-2.445649	1.058506
H	-3.448620	-0.118461	2.080318
H	0.071856	6.754887	1.322562
H	0.959568	5.991233	0.009325
H	-0.809934	6.085037	-0.048581
H	-1.361689	3.547119	2.706698
H	-2.194648	4.615659	1.566260
H	-1.316236	5.289463	2.939248

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	1.886571
Br2	C22	1.885666
O3	C10	1.454730
O3	C9	1.312128
O4	C6	1.402242
O4	H28	0.965636
O5	C9	1.206852
C6	C9	1.542692
C6	C7	1.522417
C6	C8	1.529795
C7	C11	1.391160
C7	C13	1.390213
C8	C12	1.393303
C8	C14	1.390153
C10	C19	1.511136
C10	C20	1.514109
C10	H23	1.091049
C11	H24	1.080658
C11	C15	1.387499
C12	H25	1.081749
C12	C16	1.385196
C13	H26	1.081862
C13	C17	1.386313
C14	C18	1.388130
C14	H27	1.081196
C15	H29	1.081620
C15	C21	1.385354
C16	C22	1.387492
C16	H30	1.081718
C17	H31	1.081586
C17	C21	1.385909
C18	C22	1.383567
C18	H32	1.081471
C19	H34	1.090075
C19	H33	1.089627
C19	H35	1.090762
C20	H37	1.090837
C20	H38	1.090085
C20	H36	1.090211

Solvation input


CPCM Dielectric	-0.02896839Eh
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	-6031.65629574	Eh
Nuclear Repulsion	2551.62851772	Eh
Electronic Energy	-8583.28481346	Eh
One Electron Energy	-13445.84345599	Eh
Two Electron Energy	4862.55864253	Eh
Potential Energy	-12052.19844370	Eh
Kinetic Energy	6020.54214796	Eh
Virial Ratio	2.00184604
Dispersion correction	-0.020452002	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-2.25939	1.05713	-1.20226
y	73.73681	-71.69186	2.04495
z	7.30861	-7.44468	-0.13608
μ [Debye]			6.03952

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-6031.65629574	Eh
Final Single Point Energy	-6031.67674774
CPCM Dielectric	-0.02896839	Eh
Nuclear Repulsion	2551.62851772	Eh
Dispersion correction	-0.020452002	Eh

Report data

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