bromobutide_CONF2_water

Title:	bromobutide_CONF2_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/379645
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_CONF2_water
Br	2.670950	0.470714	1.500852
O	-0.048098	-1.817026	0.013099
N	-0.402497	0.289952	0.739302
C	2.052915	0.429617	-1.384034
C	-1.814550	0.141054	1.103879
C	1.819004	-0.360589	-0.078137
C	3.552102	0.469005	-1.683253
C	1.503143	1.853487	-1.366181
C	1.361757	-0.358493	-2.506282
C	0.362611	-0.685114	0.246726
C	-2.608087	-0.356821	-0.100595
C	-2.313083	1.539775	1.475192
C	-1.941689	-0.757998	2.332891
C	-2.452816	0.282853	-1.330653
C	-3.518713	-1.403941	-0.014026
C	-3.177459	-0.118299	-2.442037
C	-4.251067	-1.806066	-1.125957
C	-4.082926	-1.167892	-2.344447
H	2.321774	-1.323895	-0.178674
H	0.009669	1.195249	0.906980
H	3.989345	-0.531528	-1.668675
H	4.102914	1.088337	-0.975312
H	3.717215	0.887435	-2.677317
H	0.419031	1.884338	-1.254457
H	1.946688	2.463445	-0.577856
H	1.736396	2.338200	-2.315523
H	0.274579	-0.356032	-2.412734
H	1.602253	0.099176	-3.466816
H	1.699103	-1.395871	-2.541368
H	-3.364371	1.498600	1.756294
H	-1.752810	1.934859	2.325062
H	-2.212061	2.239657	0.644862
H	-1.324546	-0.359450	3.138074
H	-1.628893	-1.783047	2.141190
H	-2.970519	-0.780743	2.692027
H	-1.752371	1.103712	-1.429427
H	-3.667990	-1.927547	0.920461
H	-3.034910	0.390654	-3.386642
H	-4.950913	-2.626700	-1.034075
H	-4.649267	-1.484018	-3.210727

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	1.977393
O2	C10	1.226576
N3	C10	1.333707
N3	H20	1.008741
N3	C5	1.465940
C4	C7	1.529263
C4	C8	1.526425
C4	C6	1.544185
C4	C9	1.535662
C5	C11	1.525889
C5	C12	1.530630
C5	C13	1.528048
C6	H19	1.091258
C6	C10	1.527067
C7	H23	1.091105
C7	H22	1.090021
C7	H21	1.091998
C8	H24	1.090290
C8	H26	1.091148
C8	H25	1.090980
C9	H28	1.090837
C9	H27	1.091198
C9	H29	1.091415
C11	C14	1.395111
C11	C15	1.390394
C12	H32	1.090637
C12	H30	1.089000
C12	H31	1.091914
C13	H34	1.088722
C13	H35	1.089948
C13	H33	1.089966
C14	H36	1.083600
C14	C16	1.386075
C15	H37	1.081533
C15	C17	1.390841
C16	H38	1.082420
C16	C18	1.389619
C17	C18	1.385733
C17	H39	1.082436
C18	H40	1.082182

Solvation input


CPCM Dielectric	-0.03151410Eh
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	-3289.14898122	Eh
Nuclear Repulsion	1827.15294365	Eh
Electronic Energy	-5116.30192487	Eh
One Electron Energy	-8186.07990132	Eh
Two Electron Energy	3069.77797645	Eh
Potential Energy	-6571.21560633	Eh
Kinetic Energy	3282.06662511	Eh
Virial Ratio	2.00215790
Dispersion correction	-0.023194896	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-34.11224	33.84229	-0.26995
y	0.25721	1.62674	1.88395
z	-26.01421	25.73328	-0.28094
μ [Debye]			4.88996

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-3289.14898122	Eh
Final Single Point Energy	-3289.17217612
CPCM Dielectric	-0.0315141	Eh
Nuclear Repulsion	1827.15294365	Eh
Dispersion correction	-0.023194896	Eh

Report data

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