bromobutide_CONF5_octanol

Title:	bromobutide_CONF5_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/379650
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_CONF5_octanol
Br	1.138429	0.230140	-2.443982
O	0.245619	-1.597568	0.108669
N	-0.252330	0.445606	0.931919
C	3.033140	-0.311429	-0.246853
C	-1.448671	0.077877	1.690422
C	1.637335	0.268825	-0.535205
C	3.252813	-1.731970	-0.760230
C	3.202119	-0.291364	1.279664
C	4.088189	0.612702	-0.858800
C	0.480899	-0.404402	0.198090
C	-2.455361	-0.605838	0.769121
C	-2.066971	1.389518	2.183479
C	-1.058900	-0.766132	2.903974
C	-2.692503	-0.077233	-0.499902
C	-3.198417	-1.711034	1.169805
C	-3.632375	-0.643079	-1.346340
C	-4.146457	-2.277800	0.325046
C	-4.365689	-1.750086	-0.937480
H	1.668873	1.331263	-0.280673
H	0.030123	1.412932	0.969001
H	3.164289	-1.796001	-1.845257
H	2.558878	-2.447638	-0.324555
H	4.263630	-2.053458	-0.500811
H	2.532151	-0.991027	1.782574
H	4.222023	-0.580389	1.539678
H	3.029343	0.703760	1.696173
H	4.042847	0.630878	-1.948839
H	3.978651	1.639829	-0.501607
H	5.087997	0.272953	-0.581585
H	-2.975687	1.187565	2.749466
H	-1.375717	1.923893	2.839367
H	-2.329469	2.047975	1.353883
H	-0.658443	-1.740141	2.626667
H	-1.912325	-0.925940	3.563122
H	-0.298626	-0.238871	3.481527
H	-2.129128	0.782132	-0.842954
H	-3.045882	-2.152974	2.145397
H	-3.790679	-0.219101	-2.330070
H	-4.708866	-3.140800	0.658853
H	-5.098888	-2.195419	-1.597818

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	1.973280
O2	C10	1.219425
N3	H20	1.008402
N3	C10	1.341135
N3	C5	1.463483
C4	C8	1.535972
C4	C7	1.526352
C4	C6	1.538867
C4	C9	1.530237
C5	C11	1.526331
C5	C12	1.531601
C5	C13	1.528719
C6	H19	1.092957
C6	C10	1.525877
C7	H23	1.091972
C7	H21	1.090514
C7	H22	1.087906
C8	H26	1.092521
C8	H24	1.091469
C8	H25	1.091488
C9	H29	1.091739
C9	H27	1.091133
C9	H28	1.092966
C11	C14	1.395019
C11	C15	1.390733
C12	H31	1.092510
C12	H30	1.089445
C12	H32	1.091192
C13	H33	1.089017
C13	H34	1.090114
C13	H35	1.090682
C14	H36	1.083321
C14	C16	1.385640
C15	H37	1.081831
C15	C17	1.390547
C16	C18	1.389381
C16	H38	1.082840
C17	C18	1.385827
C17	H39	1.082820
C18	H40	1.082566

Solvation input


CPCM Dielectric	-0.02978433Eh
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	-3289.15994764	Eh
Nuclear Repulsion	1819.99666353	Eh
Electronic Energy	-5109.15661116	Eh
One Electron Energy	-8172.44943293	Eh
Two Electron Energy	3063.29282176	Eh
Potential Energy	-6571.21323095	Eh
Kinetic Energy	3282.05328331	Eh
Virial Ratio	2.00216531
Dispersion correction	-0.021998784	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-4.15717	4.50262	0.34545
y	-4.43002	6.41369	1.98367
z	40.14750	-38.50460	1.64289
μ [Debye]			6.60544

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-3289.15994764	Eh
Final Single Point Energy	-3289.18194642
CPCM Dielectric	-0.02978433	Eh
Nuclear Repulsion	1819.99666353	Eh
Dispersion correction	-0.021998784	Eh

Report data

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