metrafenone_CONF16_gas

Title:	metrafenone_CONF16_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/396775
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_CONF16_gas
Br	3.973220	-0.898667	1.359493
O	-0.864999	-0.677539	-1.398240
O	-2.936174	-2.327758	-0.644377
O	-4.707055	-1.500554	1.159514
O	0.571187	1.844422	-2.743313
O	-0.447203	3.035931	-0.237416
C	-1.552024	0.984132	0.142990
C	-2.494914	1.436562	1.079185
C	0.922748	1.164196	-0.553153
C	-0.390108	1.830311	-0.234323
C	-1.719974	-0.286914	-0.430926
C	1.671106	0.547441	0.443006
C	-2.782974	-1.106045	-0.074141
C	-3.542711	0.600027	1.445095
C	-3.703811	-0.658140	0.876809
C	1.393452	1.247109	-1.869268
C	-2.412135	2.777714	1.753712
C	2.906559	-0.004646	0.078079
C	2.624454	0.700499	-2.197799
C	1.185214	0.476230	1.862074
C	3.378588	0.073837	-1.215137
C	-0.096205	-1.851019	-1.182067
C	-3.724041	-2.323093	-1.820648
C	-5.670698	-1.109626	2.105207
C	0.971244	1.960927	-4.082891
H	-4.244923	0.957720	2.185966
H	-3.134703	2.832370	2.567163
H	-1.426241	2.973136	2.175234
H	-2.619715	3.590165	1.060522
H	3.015731	0.744568	-3.204526
H	0.966491	-0.551982	2.156009
H	1.939801	0.854581	2.551747
H	0.281026	1.056409	2.023576
H	4.337772	-0.351915	-1.476115
H	0.078938	-2.034682	-0.119922
H	0.867123	-1.691226	-1.665470
H	-0.573838	-2.730815	-1.613596
H	-4.744746	-1.983992	-1.624385
H	-3.764258	-3.349467	-2.181676
H	-3.287249	-1.692291	-2.599745
H	-6.209714	-0.208312	1.798427
H	-5.232603	-0.937687	3.092743
H	-6.379598	-1.930877	2.179167
H	1.888572	2.547997	-4.190454
H	0.167171	2.478428	-4.600313
H	1.119320	0.985202	-4.556183

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	1.891841
O2	C11	1.348802
O2	C22	1.419447
O3	C13	1.356916
O3	C23	1.415758
O4	C24	1.405620
O4	C15	1.340180
O5	C16	1.340469
O5	C25	1.402886
O6	C10	1.206975
C7	C8	1.403637
C7	C11	1.404687
C7	C10	1.486080
C8	C14	1.389806
C8	C17	1.503505
C9	C16	1.400213
C9	C10	1.506304
C9	C12	1.390237
C11	C13	1.388611
C12	C18	1.401541
C12	C20	1.501638
C13	C15	1.397450
C14	H26	1.081636
C14	C15	1.389923
C16	C19	1.386391
C17	H27	1.089401
C17	H28	1.089889
C17	H29	1.087970
C18	C21	1.378905
C19	H30	1.080990
C19	C21	1.388182
C20	H31	1.091539
C20	H32	1.090046
C20	H33	1.086392
C21	H34	1.081392
C22	H35	1.092044
C22	H36	1.089593
C22	H37	1.090134
C23	H40	1.093476
C23	H38	1.093319
C23	H39	1.088762
C24	H42	1.093946
C24	H43	1.087411
C24	H41	1.094084
C25	H44	1.094400
C25	H46	1.094519
C25	H45	1.087229

Total SCF energy

	Value	Units
Total Energy	-3687.04544490	Eh
Nuclear Repulsion	2815.09007966	Eh
Electronic Energy	-6502.13552456	Eh
One Electron Energy	-10701.63643071	Eh
Two Electron Energy	4199.50090614	Eh
Potential Energy	-7365.76942300	Eh
Kinetic Energy	3678.72397810	Eh
Virial Ratio	2.00226205
Dispersion correction	-0.027260669	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-62.29352	61.17026	-1.12326
y	9.46870	-10.10563	-0.63694
z	-18.19924	17.73515	-0.46409
μ [Debye]			3.48772

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-3687.0454449	Eh
Final Single Point Energy	-3687.07270557
Nuclear Repulsion	2815.09007966	Eh
Dispersion correction	-0.027260669	Eh

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