Bromopropylate_CONF42_water

Title:	Bromopropylate_CONF42_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/352131
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_CONF42_water
Br	5.065896	-2.393521	-0.412021
Br	-5.205414	-1.805113	0.314722
O	0.100669	3.575076	0.154617
O	0.002559	1.858656	-1.788269
O	0.657902	2.063526	1.706709
C	0.092362	1.290677	-0.508036
C	1.315211	0.383715	-0.491776
C	-1.189274	0.516513	-0.209043
C	0.322981	2.356389	0.584722
C	0.204186	4.691616	1.082712
C	1.438234	-0.618016	0.466637
C	-1.441379	-0.646023	-0.935384
C	2.342263	0.556732	-1.411128
C	-2.167542	0.978867	0.661407
C	2.551262	-1.441683	0.501956
C	-2.626159	-1.344338	-0.783493
C	3.462540	-0.263613	-1.390897
C	-3.363625	0.291509	0.824814
C	0.436404	5.920019	0.233804
C	-1.060455	4.787142	1.910889
C	3.557384	-1.260519	-0.435147
C	-3.582986	-0.867532	0.102470
H	1.068268	4.523977	1.728438
H	0.656608	-0.783581	1.195672
H	-0.704281	-1.027749	-1.630416
H	2.293297	1.330317	-2.163679
H	-2.037327	1.885376	1.237942
H	-0.809034	2.375869	-1.853937
H	2.615531	-2.216133	1.254049
H	-2.789597	-2.246753	-1.356775
H	4.243294	-0.112185	-2.123541
H	-4.105039	0.676042	1.511964
H	0.543427	6.788967	0.882446
H	1.347820	5.833635	-0.357656
H	-0.401650	6.106363	-0.439197
H	-1.229539	3.897081	2.516096
H	-1.933715	4.948901	1.277553
H	-0.979363	5.634268	2.592083

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	1.886753
Br2	C22	1.885837
O3	C9	1.311339
O3	C10	1.455588
O4	C6	1.403446
O4	H28	0.964627
O5	C9	1.206978
C6	C8	1.526865
C6	C9	1.543712
C6	C7	1.522565
C7	C13	1.389237
C7	C11	1.391817
C8	C14	1.388691
C8	C12	1.393778
C10	H23	1.091651
C10	C19	1.511140
C10	C20	1.514701
C11	C15	1.385101
C11	H24	1.081593
C12	H25	1.082635
C12	C16	1.383625
C13	H26	1.080354
C13	C17	1.388667
C14	H27	1.082177
C14	C18	1.389164
C15	H29	1.081456
C15	C21	1.386818
C16	H30	1.081535
C16	C22	1.388450
C17	C21	1.384296
C17	H31	1.081330
C18	C22	1.383212
C18	H32	1.081543
C19	H33	1.089615
C19	H34	1.089939
C19	H35	1.090866
C20	H38	1.090057
C20	H37	1.090809
C20	H36	1.089529

Solvation input


CPCM Dielectric	-0.03033550Eh
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	-6031.65627863	Eh
Nuclear Repulsion	2548.14039232	Eh
Electronic Energy	-8579.79667095	Eh
One Electron Energy	-13438.82507958	Eh
Two Electron Energy	4859.02840862	Eh
Potential Energy	-12052.20040816	Eh
Kinetic Energy	6020.54412954	Eh
Virial Ratio	2.00184571
Dispersion correction	-0.020597496	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-0.75848	-0.25609	-1.01457
y	74.43784	-72.39030	2.04754
z	4.91277	-5.18980	-0.27703
μ [Debye]			5.85085

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-6031.65627863	Eh
Final Single Point Energy	-6031.67687612
CPCM Dielectric	-0.0303355	Eh
Nuclear Repulsion	2548.14039232	Eh
Dispersion correction	-0.020597496	Eh

Report data

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