bromobutide_CONF9_water

Title:	bromobutide_CONF9_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/379643
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_CONF9_water
Br	2.597952	1.915991	0.725826
O	-0.273232	1.309100	-0.806217
N	-0.415817	-0.059427	0.985806
C	2.352162	-0.201116	-1.309855
C	-1.856461	0.055594	1.222982
C	1.750753	0.277200	0.022804
C	1.509041	-1.405083	-1.755405
C	3.781100	-0.685883	-1.057851
C	2.372807	0.843460	-2.422753
C	0.254109	0.568391	0.013166
C	-2.625957	-0.395335	-0.015155
C	-2.206787	1.473542	1.672637
C	-2.180830	-0.907518	2.368131
C	-2.266686	-1.584322	-0.651599
C	-3.725678	0.303456	-0.501002
C	-2.983799	-2.058605	-1.738886
C	-4.450077	-0.171884	-1.588934
C	-4.084043	-1.354235	-2.212406
H	1.970140	-0.487490	0.770983
H	0.099408	-0.661497	1.610046
H	1.966725	-1.866449	-2.632268
H	0.492660	-1.122533	-2.033474
H	1.450580	-2.169813	-0.977431
H	4.447194	0.122772	-0.753593
H	3.810441	-1.455405	-0.283385
H	4.191952	-1.119528	-1.970868
H	2.979685	1.710199	-2.159052
H	2.816613	0.398741	-3.315426
H	1.379517	1.194953	-2.691468
H	-2.066824	2.215437	0.888854
H	-3.243559	1.527178	2.004038
H	-1.581037	1.751325	2.520442
H	-1.651002	-0.618408	3.277724
H	-1.904063	-1.933268	2.121682
H	-3.248602	-0.888431	2.580426
H	-1.414651	-2.151833	-0.297398
H	-4.035842	1.230353	-0.038196
H	-2.684081	-2.983082	-2.215516
H	-5.302862	0.389830	-1.947784
H	-4.647302	-1.724797	-3.058948

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	1.974240
O2	C10	1.223980
N3	C10	1.337529
N3	H20	1.008772
N3	C5	1.464560
C4	C9	1.526469
C4	C6	1.538330
C4	C8	1.529826
C4	C7	1.535873
C5	C11	1.525924
C5	C12	1.528232
C5	C13	1.531067
C6	C10	1.524739
C6	H19	1.092087
C7	H21	1.091431
C7	H22	1.090957
C7	H23	1.092462
C8	H25	1.092164
C8	H26	1.091076
C8	H24	1.090952
C9	H28	1.091606
C9	H29	1.087373
C9	H27	1.090447
C11	C15	1.390591
C11	C14	1.395646
C12	H30	1.088262
C12	H31	1.089770
C12	H32	1.089725
C13	H34	1.090642
C13	H35	1.088839
C13	H33	1.091633
C14	H36	1.083278
C14	C16	1.386142
C15	H37	1.081448
C15	C17	1.390790
C16	H38	1.082435
C16	C18	1.389567
C17	H39	1.082376
C17	C18	1.385876
C18	H40	1.082225

Solvation input


CPCM Dielectric	-0.03662247Eh
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	-3289.15035411	Eh
Nuclear Repulsion	1807.45350880	Eh
Electronic Energy	-5096.60386291	Eh
One Electron Energy	-8147.25313285	Eh
Two Electron Energy	3050.64926994	Eh
Potential Energy	-6571.21693010	Eh
Kinetic Energy	3282.06657599	Eh
Virial Ratio	2.00215833
Dispersion correction	-0.022190077	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-30.60178	30.55944	-0.04234
y	-29.57692	27.29838	-2.27854
z	-13.16428	14.53726	1.37299
μ [Debye]			6.76263

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-3289.15035411	Eh
Final Single Point Energy	-3289.17254419
CPCM Dielectric	-0.03662247	Eh
Nuclear Repulsion	1807.4535088	Eh
Dispersion correction	-0.022190077	Eh

Report data

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