metrafenone_CONF38_gas

Title:	metrafenone_CONF38_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/396768
Program:	Orca 5.0.2 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C19H21BrO5
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

46
metrafenone_CONF38_gas
Br	4.494159	-1.087828	0.044082
O	-0.625653	-1.369599	0.769845
O	-3.110022	-2.502558	0.261360
O	-5.326521	-0.845173	0.115631
O	-0.342903	2.066124	-1.552365
O	-0.013134	2.143165	1.896822
C	-1.580374	0.793377	0.754696
C	-2.707716	1.623948	0.710851
C	0.878822	0.942714	0.071840
C	-0.222305	1.358062	1.006518
C	-1.719399	-0.586080	0.598597
C	1.993415	0.229394	0.510270
C	-2.973849	-1.155299	0.377505
C	-3.942773	1.047880	0.452249
C	-4.087008	-0.322960	0.295099
C	0.753081	1.340402	-1.263023
C	-2.622460	3.111130	0.900788
C	2.958931	-0.098995	-0.446376
C	1.728590	1.000002	-2.189033
C	2.138347	-0.217157	1.934154
C	2.831735	0.274411	-1.770911
C	-0.166749	-2.103298	-0.355123
C	-3.414640	-3.156395	1.482034
C	-5.610111	-1.277400	-1.201266
C	-0.603085	2.407966	-2.889520
H	-4.828715	1.668448	0.395048
H	-1.834783	3.557652	0.295201
H	-3.564786	3.582485	0.624535
H	-2.411350	3.367471	1.937873
H	1.659060	1.295424	-3.226481
H	3.013848	0.242516	2.394113
H	1.278484	0.036367	2.543521
H	2.274226	-1.297507	1.990326
H	3.594047	0.008732	-2.490335
H	-0.857196	-2.898859	-0.635413
H	0.786906	-2.543251	-0.069659
H	0.001558	-1.452023	-1.216767
H	-4.361268	-2.806752	1.900841
H	-2.624456	-3.013736	2.223390
H	-3.500716	-4.219130	1.261668
H	-4.965534	-2.100361	-1.516614
H	-5.512199	-0.458051	-1.920357
H	-6.643304	-1.620350	-1.206279
H	0.161767	3.073542	-3.300843
H	-1.556741	2.930092	-2.893566
H	-0.685259	1.525139	-3.530874

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	C18	1.890837
O2	C22	1.419317
O2	C11	1.356285
O3	C23	1.417865
O3	C13	1.359095
O4	C24	1.414730
O4	C15	1.356948
O5	C16	1.345947
O5	C25	1.404469
O6	C10	1.205313
C7	C11	1.395205
C7	C8	1.400953
C7	C10	1.492191
C8	C14	1.387118
C8	C17	1.501684
C9	C16	1.398508
C9	C10	1.502870
C9	C12	1.394046
C11	C13	1.395183
C12	C20	1.499286
C12	C18	1.398296
C13	C15	1.392373
C14	C15	1.387336
C14	H26	1.083176
C16	C19	1.387438
C17	H29	1.088955
C17	H28	1.089252
C17	H27	1.089290
C18	C21	1.382029
C19	H30	1.080929
C19	C21	1.385004
C20	H31	1.090579
C20	H33	1.090309
C20	H32	1.083959
C21	H34	1.081331
C22	H36	1.088350
C22	H37	1.093122
C22	H35	1.090044
C23	H39	1.092864
C23	H38	1.092591
C23	H40	1.088750
C24	H43	1.088636
C24	H41	1.091874
C24	H42	1.094537
C25	H46	1.094290
C25	H44	1.094156
C25	H45	1.087240

Total SCF energy

	Value	Units
Total Energy	-3687.04495552	Eh
Nuclear Repulsion	2822.29988172	Eh
Electronic Energy	-6509.34483725	Eh
One Electron Energy	-10715.75599494	Eh
Two Electron Energy	4206.41115770	Eh
Potential Energy	-7365.77190093	Eh
Kinetic Energy	3678.72694541	Eh
Virial Ratio	2.00226111
Dispersion correction	-0.028323480	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-70.06635	69.17300	-0.89335
y	9.90091	-10.27255	-0.37163
z	-6.65094	4.96276	-1.68818
μ [Debye]			4.94584

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-3687.04495552	Eh
Final Single Point Energy	-3687.073279
Nuclear Repulsion	2822.29988172	Eh
Dispersion correction	-0.028323480	Eh

Report data

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