bromobutide_CONF19_water

Title:	bromobutide_CONF19_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/379646
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_CONF19_water
Br	2.803989	-1.116542	1.085472
O	0.829005	1.369693	1.324949
N	-0.667316	0.089798	0.194753
C	2.446370	0.636803	-1.255589
C	-1.932594	0.648601	0.701518
C	1.662444	-0.242860	-0.260000
C	1.405875	1.272424	-2.188900
C	3.360344	-0.257943	-2.094188
C	3.279405	1.740910	-0.610180
C	0.569637	0.494022	0.511113
C	-3.045878	-0.008336	-0.111841
C	-2.018536	2.161481	0.455540
C	-2.058290	0.366952	2.197236
C	-4.157861	-0.593101	0.485666
C	-2.987166	0.021668	-1.507351
C	-5.183397	-1.128352	-0.285137
C	-4.005787	-0.517684	-2.277870
C	-5.112518	-1.094394	-1.668716
H	1.228879	-1.067885	-0.830603
H	-0.747359	-0.644012	-0.492197
H	1.915103	1.799094	-2.997348
H	0.777796	2.002839	-1.675388
H	0.754693	0.522643	-2.643669
H	4.156538	-0.707788	-1.500460
H	2.801159	-1.063534	-2.574534
H	3.834355	0.331315	-2.880564
H	4.029841	1.344183	0.074051
H	3.810883	2.286937	-1.391471
H	2.672069	2.460658	-0.064884
H	-1.313761	2.717250	1.070277
H	-1.831493	2.407660	-0.589997
H	-3.020824	2.509253	0.706421
H	-1.228607	0.816834	2.738359
H	-2.061333	-0.702384	2.409579
H	-2.974247	0.798909	2.599456
H	-4.245948	-0.639641	1.562135
H	-2.139474	0.474900	-2.008817
H	-6.039344	-1.574448	0.204653
H	-3.935263	-0.483498	-3.357287
H	-5.911208	-1.511631	-2.268019

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	1.968944
O2	C10	1.223274
N3	H20	1.008357
N3	C10	1.339229
N3	C5	1.473092
C4	C9	1.526287
C4	C7	1.535485
C4	C8	1.529434
C4	C6	1.542577
C5	C12	1.535154
C5	C13	1.527186
C5	C11	1.527259
C6	H19	1.092810
C6	C10	1.527036
C7	H23	1.092257
C7	H21	1.091001
C7	H22	1.091643
C8	H26	1.091008
C8	H25	1.091969
C8	H24	1.090320
C9	H27	1.090284
C9	H29	1.088229
C9	H28	1.091343
C11	C15	1.397067
C11	C14	1.391212
C12	H32	1.090169
C12	H31	1.090292
C12	H30	1.087883
C13	H35	1.089654
C13	H33	1.087925
C13	H34	1.090219
C14	H36	1.081069
C14	C16	1.390092
C15	H37	1.084191
C15	C17	1.386430
C16	C18	1.385809
C16	H38	1.082378
C17	C18	1.388710
C17	H39	1.082258
C18	H40	1.082200

Solvation input


CPCM Dielectric	-0.03075794Eh
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	-3289.14736394	Eh
Nuclear Repulsion	1775.65576749	Eh
Electronic Energy	-5064.80313143	Eh
One Electron Energy	-8082.84127528	Eh
Two Electron Energy	3018.03814384	Eh
Potential Energy	-6571.19859636	Eh
Kinetic Energy	3282.05123242	Eh
Virial Ratio	2.00216210
Dispersion correction	-0.021567132	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-35.08649	33.43650	-1.64999
y	22.14961	-22.85232	-0.70271
z	-23.16808	21.07621	-2.09187
μ [Debye]			7.00366

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-3289.14736394	Eh
Final Single Point Energy	-3289.16893107
CPCM Dielectric	-0.03075794	Eh
Nuclear Repulsion	1775.65576749	Eh
Dispersion correction	-0.021567132	Eh

Report data

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