bromobutide_CONF9_octanol

Title:	bromobutide_CONF9_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/379648
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_octanol
Br	2.575866	1.967803	0.692264
O	-0.279521	1.300293	-0.806861
N	-0.416597	-0.091033	0.966428
C	2.359483	-0.206040	-1.296941
C	-1.853850	0.033299	1.214495
C	1.756619	0.299364	0.025181
C	1.561491	-1.462133	-1.678657
C	3.813684	-0.618837	-1.056271
C	2.309669	0.796714	-2.447641
C	0.253646	0.565195	0.007361
C	-2.635646	-0.392467	-0.025184
C	-2.183928	1.450368	1.684889
C	-2.182607	-0.942834	2.348336
C	-2.289115	-1.573203	-0.683162
C	-3.733418	0.321680	-0.492081
C	-3.013002	-2.022059	-1.776555
C	-4.464784	-0.128062	-1.585950
C	-4.108367	-1.299926	-2.234034
H	1.992850	-0.441178	0.793331
H	0.109049	-0.657159	1.614945
H	2.020619	-1.938953	-2.546648
H	0.528486	-1.234030	-1.946626
H	1.551461	-2.198186	-0.871142
H	4.454615	0.232899	-0.824636
H	3.898652	-1.336164	-0.236254
H	4.218095	-1.093941	-1.952253
H	2.859101	1.710898	-2.219890
H	2.778499	0.351360	-3.327715
H	1.294365	1.074377	-2.721779
H	-2.040828	2.198707	0.906870
H	-3.216101	1.515001	2.031005
H	-1.542765	1.711335	2.528017
H	-1.643673	-0.675074	3.260204
H	-1.922020	-1.969464	2.086302
H	-3.248933	-0.914684	2.570134
H	-1.438321	-2.151472	-0.342731
H	-4.034702	1.243265	-0.012668
H	-2.721378	-2.939862	-2.271661
H	-5.315255	0.446114	-1.931480
H	-4.676768	-1.650083	-3.086232

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	1.974805
O2	C10	1.219669
N3	C10	1.341518
N3	H20	1.008651
N3	C5	1.463794
C4	C9	1.527124
C4	C6	1.538468
C4	C8	1.530694
C4	C7	1.536316
C5	C11	1.526200
C5	C12	1.529152
C5	C13	1.531833
C6	C10	1.526405
C6	H19	1.092823
C7	H21	1.091588
C7	H22	1.091301
C7	H23	1.092683
C8	H25	1.092797
C8	H26	1.091813
C8	H24	1.090826
C9	H28	1.092095
C9	H29	1.087700
C9	H27	1.090632
C11	C15	1.390360
C11	C14	1.395405
C12	H30	1.088946
C12	H31	1.090575
C12	H32	1.090898
C13	H34	1.091117
C13	H35	1.089513
C13	H33	1.092542
C14	H36	1.083577
C14	C16	1.385999
C15	H37	1.081632
C15	C17	1.390580
C16	H38	1.082837
C16	C18	1.389456
C17	H39	1.082760
C17	C18	1.385753
C18	H40	1.082558

Solvation input


CPCM Dielectric	-0.02902079Eh
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	-3289.15994357	Eh
Nuclear Repulsion	1806.58145952	Eh
Electronic Energy	-5095.74140309	Eh
One Electron Energy	-8145.39475906	Eh
Two Electron Energy	3049.65335597	Eh
Potential Energy	-6571.20661158	Eh
Kinetic Energy	3282.04666801	Eh
Virial Ratio	2.00216733
Dispersion correction	-0.022170883	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-30.23460	30.19112	-0.04348
y	-30.28279	28.18806	-2.09473
z	-12.63652	13.90347	1.26696
μ [Debye]			6.22350

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-3289.15994357	Eh
Final Single Point Energy	-3289.18211445
CPCM Dielectric	-0.02902079	Eh
Nuclear Repulsion	1806.58145952	Eh
Dispersion correction	-0.022170883	Eh

Report data

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