bromobutide_CONF1_octanol

Title:	bromobutide_CONF1_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/379652
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_octanol
Br	1.997063	-1.744778	0.150230
O	-0.363992	0.731644	-1.611438
N	-0.208931	0.517660	0.630068
C	2.794921	1.035557	-0.442313
C	-1.541996	1.021011	0.970149
C	1.723155	-0.023899	-0.784944
C	2.883754	1.387313	1.040751
C	2.434450	2.302569	-1.231870
C	4.158251	0.539770	-0.926171
C	0.275792	0.433728	-0.613561
C	-2.603901	0.217055	0.225266
C	-1.612010	2.524042	0.697741
C	-1.721345	0.790171	2.473016
C	-3.696769	0.820775	-0.386371
C	-2.512380	-1.174371	0.186998
C	-4.668807	0.058983	-1.024496
C	-3.477810	-1.936497	-0.451389
C	-4.563188	-1.322086	-1.063302
H	1.829388	-0.275650	-1.841323
H	0.382245	0.253556	1.403039
H	3.685498	2.112948	1.188271
H	3.118899	0.523231	1.663918
H	1.970979	1.846997	1.421266
H	2.317458	2.101646	-2.298386
H	1.517366	2.772151	-0.872291
H	3.233783	3.037064	-1.121217
H	4.899431	1.333409	-0.817017
H	4.517088	-0.318115	-0.356657
H	4.131584	0.256391	-1.980585
H	-1.543747	2.764116	-0.362252
H	-2.538953	2.951017	1.081008
H	-0.790521	3.023296	1.212859
H	-1.633046	-0.265712	2.733608
H	-2.705550	1.131934	2.791022
H	-0.973202	1.346484	3.042699
H	-3.805516	1.896949	-0.382026
H	-1.670818	-1.675259	0.650653
H	-5.507435	0.553802	-1.498030
H	-3.379499	-3.014580	-0.474601
H	-5.315547	-1.915435	-1.567070

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	1.977625
O2	C10	1.222226
N3	H20	1.008327
N3	C10	1.337391
N3	C5	1.464950
C4	C9	1.529246
C4	C7	1.526795
C4	C8	1.535793
C4	C6	1.545485
C5	C13	1.531033
C5	C12	1.529121
C5	C11	1.526053
C6	H19	1.091146
C6	C10	1.527630
C7	H21	1.091376
C7	H23	1.090532
C7	H22	1.090994
C8	H26	1.091174
C8	H25	1.091260
C8	H24	1.091565
C9	H27	1.091387
C9	H28	1.090448
C9	H29	1.092156
C11	C15	1.394958
C11	C14	1.390301
C12	H30	1.088981
C12	H31	1.090149
C12	H32	1.090617
C13	H35	1.092584
C13	H34	1.089307
C13	H33	1.091143
C14	H36	1.081663
C14	C16	1.390104
C15	C17	1.385795
C15	H37	1.083555
C16	C18	1.385645
C16	H38	1.082764
C17	C18	1.389239
C17	H39	1.082805
C18	H40	1.082538

Solvation input


CPCM Dielectric	-0.02539259Eh
Parameters:
Epsilon	9.8629
Refrac	1.4295
Epsilon function type	CPCM
Radii (Å):
Br	3.0600
O	1.6280
N	1.8900
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-3289.15938361	Eh
Nuclear Repulsion	1822.87366058	Eh
Electronic Energy	-5112.03304419	Eh
One Electron Energy	-8177.58495680	Eh
Two Electron Energy	3065.55191260	Eh
Potential Energy	-6571.21323556	Eh
Kinetic Energy	3282.05385196	Eh
Virial Ratio	2.00216496
Dispersion correction	-0.022606656	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-17.16837	17.83621	0.66784
y	36.10761	-35.22994	0.87766
z	2.60781	-0.99708	1.61074
μ [Debye]			4.96190

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-3289.15938361	Eh
Final Single Point Energy	-3289.18199026
CPCM Dielectric	-0.02539259	Eh
Nuclear Repulsion	1822.87366058	Eh
Dispersion correction	-0.022606656	Eh

Report data

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