bromobutide_CONF1_water

Title:	bromobutide_CONF1_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/379647
Program:	Orca 5.0.2 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C15H22BrNO
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

40
bromobutide_CONF1_water
Br	1.989192	-1.731557	0.178989
O	-0.375771	0.751290	-1.587928
N	-0.208747	0.527839	0.652371
C	2.789145	1.037128	-0.459091
C	-1.545516	1.017150	0.999545
C	1.710381	-0.023021	-0.774590
C	2.859292	1.444483	1.010395
C	2.451900	2.276821	-1.301118
C	4.153536	0.511166	-0.906152
C	0.269345	0.445979	-0.590524
C	-2.597939	0.220609	0.234835
C	-1.620390	2.524385	0.757344
C	-1.730743	0.752561	2.495756
C	-3.688712	0.829280	-0.375307
C	-2.498085	-1.169654	0.174730
C	-4.651576	0.072810	-1.033851
C	-3.454201	-1.926289	-0.483949
C	-4.538111	-1.307149	-1.094399
H	1.805261	-0.290836	-1.828029
H	0.389272	0.274954	1.424084
H	3.673003	2.158712	1.144112
H	3.063648	0.599604	1.669658
H	1.948227	1.935592	1.353229
H	2.364773	2.035674	-2.361933
H	1.526924	2.759832	-0.982628
H	3.251013	3.011276	-1.193853
H	4.897857	1.304244	-0.822116
H	4.499201	-0.323482	-0.296150
H	4.134003	0.183429	-1.947276
H	-1.536694	2.786095	-0.296493
H	-2.555923	2.936800	1.134358
H	-0.808770	3.015412	1.294906
H	-1.636041	-0.307976	2.732796
H	-2.719432	1.081278	2.812715
H	-0.989679	1.301700	3.080511
H	-3.801862	1.904699	-0.353700
H	-1.657480	-1.673258	0.636830
H	-5.488947	0.570771	-1.505456
H	-3.350905	-3.003145	-0.522938
H	-5.284130	-1.895964	-1.611986

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	C6	1.976397
O2	C10	1.226460
N3	C10	1.334189
N3	H20	1.008523
N3	C5	1.465233
C4	C7	1.526515
C4	C8	1.536093
C4	C6	1.545053
C4	C9	1.529072
C5	C13	1.530674
C5	C12	1.528406
C5	C11	1.525403
C6	C10	1.526573
C6	H19	1.091082
C7	H22	1.090967
C7	H21	1.090930
C7	H23	1.090304
C8	H26	1.090647
C8	H25	1.091016
C8	H24	1.091362
C9	H29	1.091665
C9	H28	1.090057
C9	H27	1.090893
C11	C15	1.395140
C11	C14	1.390158
C12	H30	1.089068
C12	H31	1.089701
C12	H32	1.090324
C13	H35	1.092093
C13	H34	1.089047
C13	H33	1.090823
C14	H36	1.081571
C14	C16	1.390336
C15	C17	1.385826
C15	H37	1.083407
C16	C18	1.385939
C16	H38	1.082389
C17	C18	1.389548
C17	H39	1.082501
C18	H40	1.082194

Solvation input


CPCM Dielectric	-0.03161061Eh
Parameters:
Epsilon	78.3550
Refrac	1.3328
Epsilon function type	CPCM
Radii (Å):
Br	3.0600
O	1.5200
N	1.8900
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-3289.14896028	Eh
Nuclear Repulsion	1824.43139968	Eh
Electronic Energy	-5113.58035995	Eh
One Electron Energy	-8180.82066555	Eh
Two Electron Energy	3067.24030559	Eh
Potential Energy	-6571.21565015	Eh
Kinetic Energy	3282.06668987	Eh
Virial Ratio	2.00215787
Dispersion correction	-0.022598221	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-17.09655	17.81960	0.72305
y	35.84856	-34.97451	0.87405
z	2.18871	-0.43003	1.75867
μ [Debye]			5.31940

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-3289.14896028	Eh
Final Single Point Energy	-3289.1715585
CPCM Dielectric	-0.03161061	Eh
Nuclear Repulsion	1824.43139968	Eh
Dispersion correction	-0.022598221	Eh

Report data

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