bromobutide_CONF14_gas

Title:	bromobutide_CONF14_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/379660
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_CONF14_gas
Br	2.264703	-1.299488	0.923882
O	0.865921	1.916777	1.052310
N	-0.547157	0.399144	0.129548
C	3.025936	0.985642	-0.770089
C	-1.796057	0.778618	0.806250
C	1.805739	0.166964	-0.318322
C	3.952596	0.079609	-1.587059
C	3.827349	1.615495	0.368808
C	2.496432	2.087741	-1.701486
C	0.672626	0.932856	0.372859
C	-2.900526	-0.010551	0.107262
C	-2.098477	2.272276	0.623002
C	-1.692788	0.456954	2.297875
C	-3.002608	0.042904	-1.283797
C	-3.841121	-0.760470	0.802916
C	-4.008619	-0.631978	-1.954613
C	-4.854238	-1.434964	0.133450
C	-4.941606	-1.376121	-1.246637
H	1.409806	-0.342509	-1.202388
H	-0.564303	-0.506932	-0.311036
H	4.763016	0.671122	-2.014865
H	3.426104	-0.400405	-2.414949
H	4.406729	-0.702901	-0.980258
H	3.236367	2.315311	0.951717
H	4.228231	0.861434	1.046031
H	4.678192	2.155102	-0.051187
H	1.880604	2.813210	-1.172704
H	3.335696	2.628010	-2.141784
H	1.911366	1.674420	-2.526800
H	-2.075982	2.554487	-0.429312
H	-3.098818	2.483139	1.001477
H	-1.387142	2.894137	1.159771
H	-1.521608	-0.606446	2.468328
H	-2.598040	0.751615	2.829360
H	-0.864785	1.008370	2.738450
H	-2.288059	0.625803	-1.852461
H	-3.797169	-0.830425	1.880665
H	-4.065970	-0.574539	-3.033755
H	-5.574243	-2.011849	0.698923
H	-5.729104	-1.903924	-1.767987

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	1.975905
O2	C10	1.211246
N3	H20	1.007662
N3	C10	1.353484
N3	C5	1.470264
C4	C8	1.528419
C4	C9	1.537042
C4	C6	1.537273
C4	C7	1.532003
C5	C12	1.534944
C5	C13	1.529404
C5	C11	1.526835
C6	C10	1.532406
C6	H19	1.094485
C7	H23	1.089388
C7	H21	1.090727
C7	H22	1.092250
C8	H26	1.091561
C8	H24	1.085719
C8	H25	1.089929
C9	H28	1.090925
C9	H27	1.088650
C9	H29	1.092831
C11	C14	1.395824
C11	C15	1.389616
C12	H31	1.090132
C12	H30	1.089731
C12	H32	1.086660
C13	H34	1.090313
C13	H35	1.088005
C13	H33	1.090494
C14	H36	1.083388
C14	C16	1.384745
C15	C17	1.389076
C15	H37	1.080911
C16	H38	1.082190
C16	C18	1.387604
C17	H39	1.082111
C17	C18	1.384101
C18	H40	1.081913

Total SCF energy

	Value	Units
Total Energy	-3289.13567672	Eh
Nuclear Repulsion	1781.83721234	Eh
Electronic Energy	-5070.97288906	Eh
One Electron Energy	-8094.93967744	Eh
Two Electron Energy	3023.96678837	Eh
Potential Energy	-6571.22532552	Eh
Kinetic Energy	3282.08964880	Eh
Virial Ratio	2.00214681
Dispersion correction	-0.020855412	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-22.25232	21.50531	-0.74700
y	26.30369	-26.68896	-0.38527
z	-15.08471	14.22412	-0.86059
μ [Debye]			3.05764

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-3289.13567672	Eh
Final Single Point Energy	-3289.15653213
Nuclear Repulsion	1781.83721234	Eh
Dispersion correction	-0.020855412	Eh

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