bromobutide_CONF2_octanol

Title:	bromobutide_CONF2_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/379651
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_octanol
Br	2.657652	0.483367	1.501217
O	-0.065429	-1.796229	-0.011399
N	-0.414624	0.306585	0.726547
C	2.060253	0.425504	-1.389203
C	-1.821852	0.147650	1.105318
C	1.812494	-0.355425	-0.079762
C	3.562321	0.467112	-1.675655
C	1.505946	1.847895	-1.385836
C	1.383891	-0.371963	-2.514515
C	0.351028	-0.674445	0.236066
C	-2.620995	-0.347238	-0.096797
C	-2.326011	1.540081	1.493647
C	-1.931665	-0.761962	2.329075
C	-2.470246	0.295529	-1.325432
C	-3.526353	-1.398773	-0.012411
C	-3.188629	-0.110502	-2.438825
C	-4.252499	-1.806011	-1.126260
C	-4.084674	-1.168020	-2.344656
H	2.311047	-1.322231	-0.169031
H	0.010783	1.193395	0.948543
H	4.002069	-0.532661	-1.660570
H	4.108642	1.085440	-0.963314
H	3.736402	0.887286	-2.667828
H	0.421784	1.874984	-1.273367
H	1.946911	2.467475	-0.603411
H	1.736450	2.326821	-2.339179
H	0.295954	-0.376611	-2.433452
H	1.631997	0.079732	-3.476197
H	1.725355	-1.408499	-2.540984
H	-3.375582	1.491483	1.781398
H	-1.764026	1.930200	2.345326
H	-2.235675	2.250994	0.671297
H	-1.300768	-0.370679	3.127812
H	-1.621549	-1.785110	2.123631
H	-2.954387	-0.787230	2.705904
H	-1.774826	1.120779	-1.423150
H	-3.673282	-1.925898	0.920679
H	-3.046491	0.399542	-3.383287
H	-4.945747	-2.632890	-1.036550
H	-4.643848	-1.490422	-3.213701

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	1.979232
O2	C10	1.221914
N3	C10	1.337615
N3	H20	1.008308
N3	C5	1.465953
C4	C7	1.529704
C4	C8	1.526586
C4	C6	1.544626
C4	C9	1.536147
C5	C11	1.525983
C5	C12	1.530960
C5	C13	1.528736
C6	H19	1.091438
C6	C10	1.528857
C7	H23	1.091448
C7	H22	1.090058
C7	H21	1.092315
C8	H24	1.090317
C8	H26	1.091497
C8	H25	1.091109
C9	H28	1.091062
C9	H27	1.090963
C9	H29	1.091652
C11	C14	1.394783
C11	C15	1.390151
C12	H32	1.090788
C12	H30	1.089386
C12	H31	1.092418
C13	H34	1.088674
C13	H35	1.090229
C13	H33	1.090465
C14	H36	1.083603
C14	C16	1.385850
C15	H37	1.081714
C15	C17	1.390608
C16	H38	1.082754
C16	C18	1.389284
C17	C18	1.385528
C17	H39	1.082760
C18	H40	1.082524

Solvation input


CPCM Dielectric	-0.02488228Eh
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	-3289.15878232	Eh
Nuclear Repulsion	1826.49495378	Eh
Electronic Energy	-5115.65373610	Eh
One Electron Energy	-8184.70571612	Eh
Two Electron Energy	3069.05198002	Eh
Potential Energy	-6571.21595916	Eh
Kinetic Energy	3282.05717684	Eh
Virial Ratio	2.00216377
Dispersion correction	-0.023153127	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-33.84448	33.61018	-0.23430
y	-0.00110	1.66176	1.66066
z	-25.95391	25.71869	-0.23522
μ [Debye]			4.30459

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-3289.15878232	Eh
Final Single Point Energy	-3289.18193545
CPCM Dielectric	-0.02488228	Eh
Nuclear Repulsion	1826.49495378	Eh
Dispersion correction	-0.023153127	Eh

Report data

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