Bromopropylate_CONF12_water

Title:	Bromopropylate_CONF12_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/352139
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_CONF12_water
Br	5.037832	-1.645131	0.756127
Br	-5.282296	-1.921443	0.101296
O	0.311440	2.650424	0.566526
O	-0.004434	1.263334	-2.649722
O	-0.387913	3.569052	-1.354385
C	-0.090928	1.178527	-1.252875
C	1.153351	0.443680	-0.772904
C	-1.370120	0.444857	-0.850488
C	-0.074139	2.615608	-0.686186
C	0.370626	3.907634	1.296797
C	2.349730	0.575048	-1.471287
C	-2.182478	0.817452	0.213707
C	1.137663	-0.326279	0.384273
C	-1.737554	-0.665584	-1.608959
C	3.506700	-0.048405	-1.026872
C	-3.342663	0.112263	0.509688
C	2.286505	-0.951085	0.844531
C	-2.889413	-1.379104	-1.325881
C	-0.325679	3.681158	2.619689
C	1.827634	4.287717	1.445129
C	3.466882	-0.805942	0.133009
C	-3.692495	-0.976965	-0.268575
H	-0.157989	4.673839	0.729096
H	2.407250	1.171533	-2.371064
H	-1.940603	1.659819	0.846678
H	0.224965	-0.452154	0.951499
H	-1.124497	-0.992822	-2.437810
H	-0.781482	1.727176	-2.985846
H	4.422367	0.069032	-1.590763
H	-3.955917	0.429906	1.342180
H	2.244497	-1.541012	1.750111
H	-3.149575	-2.234076	-1.935281
H	-1.375186	3.420467	2.478970
H	0.156939	2.891237	3.196962
H	-0.287776	4.597458	3.208543
H	2.304964	4.431891	0.475347
H	2.382381	3.528085	1.997876
H	1.904023	5.225696	1.994933

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	1.886902
Br2	C22	1.885818
O3	C10	1.455121
O3	C9	1.311171
O4	C6	1.402090
O4	H28	0.965366
O5	C9	1.205819
C6	C9	1.544869
C6	C8	1.528568
C6	C7	1.522696
C7	C11	1.391517
C7	C13	1.390015
C8	C12	1.389699
C8	C14	1.394046
C10	C20	1.513056
C10	H23	1.090316
C10	C19	1.512010
C11	H24	1.081065
C11	C15	1.387364
C12	H25	1.081082
C12	C16	1.389577
C13	C17	1.386383
C13	H26	1.081946
C14	H27	1.081627
C14	C18	1.384205
C15	H29	1.081763
C15	C21	1.385919
C16	C22	1.383652
C16	H30	1.081675
C17	H31	1.081598
C17	C21	1.385864
C18	H32	1.081679
C18	C22	1.387282
C19	H35	1.089858
C19	H33	1.090517
C19	H34	1.090935
C20	H38	1.089919
C20	H37	1.091015
C20	H36	1.090462

Solvation input


CPCM Dielectric	-0.02836830Eh
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	-6031.65604282	Eh
Nuclear Repulsion	2577.43708058	Eh
Electronic Energy	-8609.09312340	Eh
One Electron Energy	-13496.96113722	Eh
Two Electron Energy	4887.86801382	Eh
Potential Energy	-12052.19833774	Eh
Kinetic Energy	6020.54229492	Eh
Virial Ratio	2.00184597
Dispersion correction	-0.021091178	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	5.23550	-5.53277	-0.29727
y	60.21700	-59.38039	0.83661
z	-0.83858	1.96226	1.12368
μ [Debye]			3.64013

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-6031.65604282	Eh
Final Single Point Energy	-6031.677134
CPCM Dielectric	-0.0283683	Eh
Nuclear Repulsion	2577.43708058	Eh
Dispersion correction	-0.021091178	Eh

Report data

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