Bromopropylate_CONF3_water

Title:	Bromopropylate_CONF3_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/352135
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_CONF3_water
Br	5.277960	-1.974522	0.121655
Br	-5.209461	-1.481728	0.755341
O	0.359583	2.583332	0.455678
O	0.127021	1.062264	-2.719303
O	-0.478102	3.354662	-1.474081
C	0.066562	1.024239	-1.318333
C	1.325010	0.298608	-0.874034
C	-1.219415	0.367485	-0.808865
C	-0.026234	2.467589	-0.790278
C	0.097494	3.818361	1.180192
C	1.310145	-1.063475	-0.602542
C	-1.400230	0.105889	0.548531
C	2.547645	0.965626	-0.864208
C	-2.249532	0.061795	-1.688305
C	2.479356	-1.749195	-0.303589
C	-2.580021	-0.445444	1.018234
C	3.723612	0.299560	-0.562036
C	-3.440150	-0.488696	-1.232266
C	-1.297210	3.748793	1.765503
C	1.176866	3.934069	2.230633
C	3.679209	-1.058608	-0.282662
C	-3.596608	-0.737387	0.120236
H	0.175000	4.654929	0.484305
H	0.383049	-1.620334	-0.624124
H	-0.615232	0.314370	1.262588
H	2.608873	2.021279	-1.098058
H	-2.145129	0.241793	-2.749049
H	-0.462970	1.759047	-3.040306
H	2.435529	-2.809911	-0.096728
H	-2.691345	-0.641736	2.075907
H	4.657726	0.844630	-0.551470
H	-4.225758	-0.714939	-1.940480
H	-1.382415	2.934455	2.486504
H	-1.518082	4.681564	2.284404
H	-2.057771	3.612678	0.996063
H	2.169834	3.968571	1.782234
H	1.140288	3.105365	2.938948
H	1.034154	4.858671	2.789366

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	1.886366
Br2	C22	1.886451
O3	C10	1.455647
O3	C9	1.309449
O4	H28	0.967801
O4	C6	1.402789
O5	C9	1.207754
C6	C9	1.539712
C6	C8	1.531215
C6	C7	1.519090
C7	C13	1.392784
C7	C11	1.388956
C8	C14	1.388525
C8	C12	1.394149
C10	H23	1.090923
C10	C20	1.510582
C10	C19	1.514143
C11	H24	1.081695
C11	C15	1.388034
C12	H25	1.081464
C12	C16	1.384376
C13	H26	1.082976
C13	C17	1.384865
C14	H27	1.080961
C14	C18	1.388734
C15	C21	1.384556
C15	H29	1.081587
C16	C22	1.387473
C16	H30	1.081479
C17	H31	1.081565
C17	C21	1.387315
C18	C22	1.384048
C18	H32	1.081634
C19	H33	1.090985
C19	H34	1.090002
C19	H35	1.090421
C20	H36	1.090063
C20	H37	1.090779
C20	H38	1.089696

Solvation input


CPCM Dielectric	-0.02794709Eh
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	-6031.65776021	Eh
Nuclear Repulsion	2581.69988327	Eh
Electronic Energy	-8613.35764348	Eh
One Electron Energy	-13505.43168395	Eh
Two Electron Energy	4892.07404047	Eh
Potential Energy	-12052.20230708	Eh
Kinetic Energy	6020.54454687	Eh
Virial Ratio	2.00184588
Dispersion correction	-0.021389850	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-0.99880	0.83594	-0.16286
y	57.73933	-56.72522	1.01411
z	-1.73155	2.90499	1.17344
μ [Debye]			3.96382

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-6031.65776021	Eh
Final Single Point Energy	-6031.67915006
CPCM Dielectric	-0.02794709	Eh
Nuclear Repulsion	2581.69988327	Eh
Dispersion correction	-0.021389850	Eh

Report data

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