bromobutide_CONF6_octanol

Title:	bromobutide_CONF6_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/379649
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_CONF6_octanol
Br	1.476389	-0.866932	-2.007298
O	0.164647	-1.069844	1.074139
N	-0.378143	1.011919	0.389443
C	3.024162	-0.256769	0.431625
C	-1.690900	1.101921	1.031306
C	1.736816	0.124935	-0.318733
C	3.167512	-1.742197	0.754921
C	3.014852	0.553093	1.736816
C	4.231263	0.188864	-0.396953
C	0.435811	-0.051762	0.459728
C	-2.549185	-0.094866	0.631727
C	-2.353791	2.372220	0.490777
C	-1.514391	1.249294	2.542955
C	-3.333226	-0.783013	1.550773
C	-2.599597	-0.490685	-0.704897
C	-4.139874	-1.842045	1.150284
C	-3.398608	-1.549574	-1.106543
C	-4.173867	-2.233446	-0.178426
H	1.841371	1.167312	-0.630302
H	-0.062996	1.825469	-0.116485
H	2.377149	-2.110669	1.404510
H	4.117630	-1.904940	1.267800
H	3.179373	-2.359789	-0.143904
H	2.222698	0.239295	2.418096
H	3.962252	0.415829	2.261152
H	2.897458	1.623264	1.550667
H	4.182720	1.252182	-0.643123
H	5.150398	0.024222	0.168298
H	4.321958	-0.367888	-1.330401
H	-3.346225	2.492210	0.923990
H	-1.767719	3.257480	0.748600
H	-2.463988	2.339366	-0.594233
H	-1.089398	0.358422	3.003601
H	-2.464155	1.464486	3.033102
H	-0.847591	2.087496	2.748298
H	-3.321870	-0.509238	2.597172
H	-1.997097	0.022480	-1.445010
H	-4.737034	-2.365047	1.886773
H	-3.413600	-1.844000	-2.148444
H	-4.795359	-3.063378	-0.489673

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	1.975569
O2	C10	1.219640
N3	H20	1.008536
N3	C10	1.341223
N3	C5	1.464042
C4	C7	1.526947
C4	C8	1.536062
C4	C6	1.538179
C4	C9	1.530432
C5	C13	1.529038
C5	C12	1.531423
C5	C11	1.525980
C6	H19	1.092958
C6	C10	1.526380
C7	H22	1.091904
C7	H21	1.087387
C7	H23	1.090618
C8	H25	1.091484
C8	H26	1.092565
C8	H24	1.090926
C9	H28	1.091524
C9	H27	1.092521
C9	H29	1.090653
C11	C14	1.390292
C11	C15	1.394911
C12	H31	1.092538
C12	H30	1.089494
C12	H32	1.091086
C13	H33	1.089251
C13	H34	1.090231
C13	H35	1.090583
C14	H36	1.081680
C14	C16	1.390187
C15	H37	1.083564
C15	C17	1.385996
C16	H38	1.082842
C16	C18	1.385576
C17	H39	1.082806
C17	C18	1.389283
C18	H40	1.082550

Solvation input


CPCM Dielectric	-0.02885743Eh
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	-3289.15949128	Eh
Nuclear Repulsion	1820.45266090	Eh
Electronic Energy	-5109.61215219	Eh
One Electron Energy	-8173.37597932	Eh
Two Electron Energy	3063.76382714	Eh
Potential Energy	-6571.21370596	Eh
Kinetic Energy	3282.05421468	Eh
Virial Ratio	2.00216489
Dispersion correction	-0.021927675	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-9.91304	10.11592	0.20288
y	15.82719	-13.36189	2.46530
z	34.98773	-34.78367	0.20406
μ [Debye]			6.30883

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-3289.15949128	Eh
Final Single Point Energy	-3289.18141896
CPCM Dielectric	-0.02885743	Eh
Nuclear Repulsion	1820.4526609	Eh
Dispersion correction	-0.021927675	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License