bromobutide_CONF4_gas

Title:	bromobutide_CONF4_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/379655
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_CONF4_gas
Br	1.427283	0.543786	-2.147270
O	0.836291	2.266755	1.321128
N	-0.355890	0.538980	0.456265
C	2.858243	-0.137967	0.329059
C	-1.622015	0.726987	1.178914
C	1.954144	0.954409	-0.287598
C	3.249413	0.328660	1.739646
C	4.140135	-0.266641	-0.498713
C	2.176750	-1.501388	0.433585
C	0.732529	1.324564	0.561407
C	-2.493979	-0.471078	0.805880
C	-2.254960	2.061354	0.782479
C	-1.396641	0.696259	2.696919
C	-1.983650	-1.762410	0.950065
C	-3.799640	-0.335136	0.349163
C	-2.745953	-2.875329	0.637888
C	-4.569843	-1.449276	0.041607
C	-4.046706	-2.723266	0.179807
H	2.536651	1.873222	-0.371447
H	-0.381563	-0.122679	-0.302944
H	3.985687	-0.361578	2.154165
H	2.402289	0.353203	2.423867
H	3.694489	1.324220	1.731395
H	4.637976	0.697823	-0.616709
H	4.838991	-0.936107	0.005053
H	3.957418	-0.673868	-1.492245
H	2.875031	-2.226972	0.853411
H	1.309305	-1.471615	1.092892
H	1.857984	-1.883409	-0.536816
H	-1.582253	2.879070	1.029982
H	-2.463284	2.102525	-0.287005
H	-3.186114	2.230839	1.324061
H	-0.872079	-0.210324	2.999307
H	-2.360035	0.706138	3.206914
H	-0.819606	1.554946	3.031531
H	-0.973535	-1.907555	1.314236
H	-4.235879	0.645674	0.223326
H	-2.322449	-3.864346	0.754127
H	-5.583084	-1.314249	-0.313542
H	-4.644945	-3.590461	-0.066316

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	1.975999
O2	C10	1.214770
N3	H20	1.007398
N3	C10	1.346422
N3	C5	1.469912
C4	C7	1.536395
C4	C9	1.527834
C4	C8	1.531343
C4	C6	1.546268
C5	C13	1.534952
C5	C12	1.529155
C5	C11	1.528017
C6	H19	1.091129
C6	C10	1.533026
C7	H22	1.089211
C7	H23	1.090551
C7	H21	1.091033
C8	H25	1.091038
C8	H26	1.089186
C8	H24	1.091769
C9	H27	1.091019
C9	H28	1.089969
C9	H29	1.090518
C11	C14	1.395981
C11	C15	1.389900
C12	H30	1.087406
C12	H31	1.090362
C12	H32	1.090451
C13	H33	1.090182
C13	H35	1.087326
C13	H34	1.090101
C14	C16	1.384612
C14	H36	1.083522
C15	C17	1.388925
C15	H37	1.080800
C16	H38	1.082138
C16	C18	1.387415
C17	C18	1.384132
C17	H39	1.082137
C18	H40	1.081894

Total SCF energy

	Value	Units
Total Energy	-3289.13726657	Eh
Nuclear Repulsion	1811.56096442	Eh
Electronic Energy	-5100.69823099	Eh
One Electron Energy	-8154.15684888	Eh
Two Electron Energy	3053.45861789	Eh
Potential Energy	-6571.22300895	Eh
Kinetic Energy	3282.08574238	Eh
Virial Ratio	2.00214849
Dispersion correction	-0.022255027	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-11.00539	10.71798	-0.28741
y	-9.59757	8.63861	-0.95895
z	37.24285	-37.16037	0.08248
μ [Debye]			2.55321

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-3289.13726657	Eh
Final Single Point Energy	-3289.1595216
Nuclear Repulsion	1811.56096442	Eh
Dispersion correction	-0.022255027	Eh

Report data

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