bromobutide_CONF10_gas

Title:	bromobutide_CONF10_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/379661
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_CONF10_gas
Br	2.041724	-1.680981	-0.034549
O	1.115174	1.221086	1.723026
N	-0.483674	0.505709	0.283683
C	3.136212	1.020536	-0.455155
C	-1.692597	0.791737	1.065353
C	1.808826	0.250251	-0.378811
C	2.775260	2.495849	-0.690584
C	3.925335	0.527711	-1.672490
C	4.013133	0.896686	0.790006
C	0.792049	0.719335	0.668043
C	-2.828883	0.076778	0.339097
C	-1.892884	2.305021	1.146626
C	-1.604739	0.211886	2.484727
C	-4.004660	0.716775	-0.032448
C	-2.704335	-1.285979	0.060264
C	-5.028870	0.019200	-0.660277
C	-3.722106	-1.982681	-0.568830
C	-4.892861	-1.331513	-0.930921
H	1.352197	0.294827	-1.372835
H	-0.636753	0.117678	-0.631819
H	3.684673	3.069292	-0.875935
H	2.276931	2.940835	0.168608
H	2.132273	2.621017	-1.565469
H	4.246597	-0.508039	-1.565740
H	3.342281	0.605872	-2.593228
H	4.821785	1.135816	-1.801556
H	3.514704	1.263593	1.682336
H	4.316997	-0.134741	0.968627
H	4.923956	1.480499	0.643649
H	-1.030555	2.761644	1.628508
H	-2.004955	2.749463	0.157103
H	-2.771215	2.558174	1.741240
H	-0.862941	0.730600	3.085879
H	-1.348063	-0.846771	2.465476
H	-2.575770	0.310299	2.970384
H	-4.138511	1.771692	0.162447
H	-1.800033	-1.813695	0.341384
H	-5.935500	0.539758	-0.939775
H	-3.601177	-3.038378	-0.773480
H	-5.690528	-1.874133	-1.420637

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	1.975453
O2	C10	1.212086
N3	H20	1.006054
N3	C10	1.349384
N3	C5	1.467758
C4	C9	1.527991
C4	C7	1.536965
C4	C6	1.536594
C4	C8	1.532154
C5	C12	1.528643
C5	C13	1.535763
C5	C11	1.526355
C6	C10	1.532899
C6	H19	1.094797
C7	H21	1.090974
C7	H23	1.092942
C7	H22	1.088373
C8	H24	1.089671
C8	H25	1.092621
C8	H26	1.090904
C9	H27	1.085958
C9	H29	1.091722
C9	H28	1.089991
C11	C15	1.396555
C11	C14	1.389278
C12	H30	1.088267
C12	H32	1.090467
C12	H31	1.090525
C13	H35	1.090160
C13	H34	1.089499
C13	H33	1.086606
C14	H36	1.081087
C14	C16	1.389167
C15	H37	1.084101
C15	C17	1.384562
C16	C18	1.384259
C16	H38	1.082163
C17	C18	1.387731
C17	H39	1.082128
C18	H40	1.081911

Total SCF energy

	Value	Units
Total Energy	-3289.13546392	Eh
Nuclear Repulsion	1788.42031551	Eh
Electronic Energy	-5077.55577943	Eh
One Electron Energy	-8108.12804064	Eh
Two Electron Energy	3030.57226120	Eh
Potential Energy	-6571.22915009	Eh
Kinetic Energy	3282.09368617	Eh
Virial Ratio	2.00214551
Dispersion correction	-0.021035546	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-18.07553	17.25404	-0.82148
y	32.26140	-32.01147	0.24993
z	1.02105	-1.97545	-0.95440
μ [Debye]			3.26319

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-3289.13546392	Eh
Final Single Point Energy	-3289.15649947
Nuclear Repulsion	1788.42031551	Eh
Dispersion correction	-0.021035546	Eh

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