metrafenone_CONF17_gas

Title:	metrafenone_CONF17_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/396774
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_CONF17_gas
Br	3.887287	-0.944314	1.399956
O	-0.892607	-0.666848	-1.420348
O	-2.940532	-2.334559	-0.628442
O	-4.690435	-1.514326	1.196591
O	0.595291	1.850840	-2.757271
O	-0.474200	3.043482	-0.285687
C	-1.575232	0.993615	0.121238
C	-2.512504	1.446294	1.062316
C	0.899476	1.165665	-0.560820
C	-0.415006	1.838265	-0.263855
C	-1.738504	-0.281923	-0.443075
C	1.622253	0.537784	0.447832
C	-2.788833	-1.108606	-0.066714
C	-3.547175	0.602435	1.448413
C	-3.700969	-0.662848	0.893595
C	1.394907	1.245609	-1.868008
C	-2.434305	2.795398	1.721214
C	2.857419	-0.027971	0.104413
C	2.626217	0.686285	-2.174530
C	1.105241	0.464058	1.855941
C	3.354540	0.049054	-1.179669
C	-0.122168	-1.842600	-1.223926
C	-3.738485	-2.338395	-1.797762
C	-5.649288	-1.124560	2.147641
C	1.022746	1.964985	-4.088586
H	-4.244745	0.959546	2.193949
H	-1.446961	3.002366	2.134290
H	-2.651216	3.598359	1.019709
H	-3.152134	2.855214	2.538554
H	3.036849	0.727663	-3.173618
H	0.237519	1.097443	2.015810
H	0.814156	-0.554803	2.118161
H	1.867089	0.775724	2.569773
H	4.313372	-0.387449	-1.423821
H	-0.599252	-2.715450	-1.669186
H	0.055068	-2.043191	-0.165590
H	0.840087	-1.673696	-1.706486
H	-3.786969	-3.368152	-2.147999
H	-3.305776	-1.717625	-2.587119
H	-4.755693	-1.992372	-1.596125
H	-5.204013	-0.936295	3.129098
H	-6.347333	-1.953467	2.237672
H	-6.202548	-0.233262	1.836520
H	1.168093	0.988268	-4.561044
H	1.949300	2.540829	-4.176958
H	0.235304	2.493407	-4.620393

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	1.891757
O2	C11	1.348618
O2	C22	1.419349
O3	C13	1.357023
O3	C23	1.415646
O4	C24	1.405636
O4	C15	1.340099
O5	C16	1.340328
O5	C25	1.402906
O6	C10	1.206867
C7	C8	1.403219
C7	C11	1.404316
C7	C10	1.485885
C8	C14	1.389861
C8	C17	1.503444
C9	C16	1.400208
C9	C10	1.506135
C9	C12	1.390690
C11	C13	1.388612
C12	C18	1.401303
C12	C20	1.501835
C13	C15	1.397457
C14	H26	1.081645
C14	C15	1.390114
C16	C19	1.386695
C17	H29	1.089450
C17	H27	1.090099
C17	H28	1.088074
C18	C21	1.379104
C19	H30	1.080975
C19	C21	1.387900
C20	H32	1.091589
C20	H33	1.089543
C20	H31	1.086129
C21	H34	1.081436
C22	H36	1.091661
C22	H37	1.089646
C22	H35	1.089832
C23	H39	1.093470
C23	H40	1.093207
C23	H38	1.088768
C24	H41	1.094062
C24	H42	1.087409
C24	H43	1.094214
C25	H45	1.094490
C25	H44	1.094677
C25	H46	1.087250

Total SCF energy

	Value	Units
Total Energy	-3687.04533776	Eh
Nuclear Repulsion	2817.99021654	Eh
Electronic Energy	-6505.03555430	Eh
One Electron Energy	-10707.42295786	Eh
Two Electron Energy	4202.38740356	Eh
Potential Energy	-7365.77298319	Eh
Kinetic Energy	3678.72764543	Eh
Virial Ratio	2.00226102
Dispersion correction	-0.027356844	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-61.42352	60.33212	-1.09140
y	9.91593	-10.55669	-0.64075
z	-18.64204	18.18730	-0.45474
μ [Debye]			3.41823

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-3687.04533776	Eh
Final Single Point Energy	-3687.07269461
Nuclear Repulsion	2817.99021654	Eh
Dispersion correction	-0.027356844	Eh

Report data

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