Bromopropylate_CONF37_water

Title:	Bromopropylate_CONF37_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/352133
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_CONF37_water
Br	5.096123	-1.811768	0.277293
Br	-5.224224	-2.265145	-0.671075
O	0.394840	3.404358	0.469546
O	-0.195226	1.996087	-1.711030
O	-0.998834	2.124865	1.669450
C	-0.190744	1.326965	-0.474497
C	1.112012	0.559643	-0.262219
C	-1.409690	0.418618	-0.482026
C	-0.332672	2.332351	0.685515
C	0.524453	4.413121	1.509342
C	1.823696	0.107702	-1.368454
C	-1.352740	-0.917478	-0.114234
C	1.604867	0.274635	1.008004
C	-2.633828	0.947377	-0.889357
C	3.006250	-0.601392	-1.217436
C	-2.485456	-1.722066	-0.158092
C	2.787855	-0.428689	1.176177
C	-3.771676	0.160419	-0.941900
C	1.622212	3.995416	2.465290
C	0.821619	5.715319	0.802798
C	3.483482	-0.859835	0.058199
C	-3.685558	-1.177325	-0.579863
H	-0.427368	4.494567	2.037326
H	1.463887	0.298317	-2.370506
H	-0.423635	-1.365391	0.211103
H	1.075068	0.584092	1.899464
H	-2.719308	1.990085	-1.168449
H	0.562024	2.592923	-1.760285
H	3.537492	-0.941081	-2.096662
H	-2.409467	-2.762112	0.129695
H	3.148091	-0.629211	2.176197
H	-4.707915	0.597029	-1.263300
H	1.398809	3.053081	2.966568
H	2.577862	3.894634	1.948003
H	1.737876	4.756149	3.237924
H	1.761613	5.670022	0.250952
H	0.905793	6.513399	1.539799
H	0.022977	5.987500	0.112118

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	1.885415
Br2	C22	1.886575
O3	C9	1.313436
O3	C10	1.454503
O4	H28	0.965436
O4	C6	1.405972
O5	C9	1.206213
C6	C9	1.541614
C6	C8	1.520191
C6	C7	1.526767
C7	C11	1.390863
C7	C13	1.391978
C8	C14	1.394281
C8	C12	1.386963
C10	H23	1.091496
C10	C20	1.511037
C10	C19	1.514394
C11	C15	1.387103
C11	H24	1.081621
C12	H25	1.081530
C12	C16	1.390083
C13	C17	1.386509
C13	H26	1.082198
C14	H27	1.082792
C14	C18	1.384472
C15	C21	1.386286
C15	H29	1.081964
C16	H30	1.081800
C16	C22	1.383791
C17	C21	1.385517
C17	H31	1.081674
C18	C22	1.388541
C18	H32	1.081882
C19	H34	1.091334
C19	H35	1.090439
C19	H33	1.090497
C20	H37	1.089581
C20	H36	1.090951
C20	H38	1.090390

Solvation input


CPCM Dielectric	-0.02981555Eh
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	-6031.65665298	Eh
Nuclear Repulsion	2555.12063106	Eh
Electronic Energy	-8586.77728404	Eh
One Electron Energy	-13452.72610273	Eh
Two Electron Energy	4865.94881869	Eh
Potential Energy	-12052.19132633	Eh
Kinetic Energy	6020.53467335	Eh
Virial Ratio	2.00184734
Dispersion correction	-0.020688603	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	8.18169	-6.74745	1.43424
y	70.58787	-68.73478	1.85309
z	11.01013	-10.99202	0.01811
μ [Debye]			5.95634

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-6031.65665298	Eh
Final Single Point Energy	-6031.67734158
CPCM Dielectric	-0.02981555	Eh
Nuclear Repulsion	2555.12063106	Eh
Dispersion correction	-0.020688603	Eh

Report data

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