metrafenone_CONF3_gas

Title:	metrafenone_CONF3_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/396770
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_CONF3_gas
Br	4.591734	-0.938313	0.266141
O	-0.554557	-1.306421	0.827209
O	-2.998004	-2.555521	0.444555
O	-5.226043	-1.054612	0.246060
O	-0.367619	1.765736	-1.736925
O	-0.020573	2.345378	1.643021
C	-1.569725	0.806049	0.739739
C	-2.718456	1.598628	0.680240
C	0.887138	0.908357	0.018164
C	-0.224422	1.421735	0.893612
C	-1.680882	-0.586510	0.638918
C	2.025048	0.302363	0.546500
C	-2.915864	-1.201287	0.457360
C	-3.948687	0.981497	0.488754
C	-4.061179	-0.399435	0.387501
C	0.756243	1.127878	-1.355812
C	-2.678691	3.097169	0.775136
C	3.015805	-0.097220	-0.355859
C	1.753432	0.714626	-2.227903
C	2.167763	0.036980	2.014929
C	2.885217	0.100342	-1.717383
C	-0.137478	-2.217806	-0.169944
C	-3.353630	-3.153172	-0.787279
C	-6.423232	-0.318647	0.263084
C	-0.608175	1.966103	-3.104699
H	-4.829777	1.606341	0.431731
H	-3.647042	3.519066	0.508230
H	-2.433717	3.428670	1.782597
H	-1.932576	3.528103	0.108406
H	1.679641	0.871313	-3.294928
H	1.289952	0.328657	2.580600
H	2.340955	-1.023252	2.200961
H	3.019014	0.581070	2.425394
H	3.665736	-0.217586	-2.394916
H	0.948319	-2.282280	-0.104879
H	-0.392398	-1.868636	-1.174483
H	-0.558924	-3.211182	-0.013785
H	-3.179793	-4.222813	-0.679902
H	-2.736888	-2.783019	-1.612519
H	-4.403327	-2.996330	-1.039347
H	-6.549857	0.238177	1.195961
H	-7.230707	-1.042011	0.177561
H	-6.492254	0.380876	-0.575535
H	0.149065	2.605338	-3.568435
H	-1.572801	2.462183	-3.177483
H	-0.658498	1.022843	-3.657542

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	1.891527
O2	C22	1.413822
O2	C11	1.349938
O3	C13	1.356783
O3	C23	1.414592
O4	C24	1.405417
O4	C15	1.343938
O5	C25	1.403146
O5	C16	1.347285
O6	C10	1.206766
C7	C8	1.396891
C7	C11	1.400622
C7	C10	1.487476
C8	C14	1.389599
C8	C17	1.502069
C9	C12	1.393272
C9	C10	1.505168
C9	C16	1.397545
C11	C13	1.391436
C12	C20	1.499026
C12	C18	1.398398
C13	C15	1.399855
C14	H26	1.081666
C14	C15	1.389201
C16	C19	1.387698
C17	H28	1.088523
C17	H27	1.089468
C17	H29	1.089459
C18	C21	1.381967
C19	H30	1.080989
C19	C21	1.385248
C20	H32	1.090273
C20	H31	1.084256
C20	H33	1.090479
C21	H34	1.081360
C22	H35	1.089654
C22	H36	1.093619
C22	H37	1.090320
C23	H39	1.094717
C23	H38	1.088982
C23	H40	1.090872
C24	H41	1.093776
C24	H42	1.087467
C24	H43	1.094248
C25	H44	1.094114
C25	H45	1.087150
C25	H46	1.094489

Total SCF energy

	Value	Units
Total Energy	-3687.04572364	Eh
Nuclear Repulsion	2815.83180554	Eh
Electronic Energy	-6502.87752918	Eh
One Electron Energy	-10702.95266438	Eh
Two Electron Energy	4200.07513520	Eh
Potential Energy	-7365.77161096	Eh
Kinetic Energy	3678.72588732	Eh
Virial Ratio	2.00226161
Dispersion correction	-0.027758836	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-73.82018	72.15729	-1.66288
y	10.23039	-10.48688	-0.25649
z	-12.03631	10.03279	-2.00353
μ [Debye]			6.65014

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-3687.04572364	Eh
Final Single Point Energy	-3687.07348248
Nuclear Repulsion	2815.83180554	Eh
Dispersion correction	-0.027758836	Eh

Report data

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