metrafenone_CONF11_water

Title:	metrafenone_CONF11_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/396757
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_CONF11_water
Br	4.836003	-0.526265	0.174925
O	-0.584129	-1.423725	0.230972
O	-3.040450	-2.500632	-0.172435
O	-5.227865	-0.994081	0.004927
O	-0.454184	1.541136	-1.744078
O	0.033562	2.159532	1.769804
C	-1.528734	0.725103	0.739577
C	-2.680797	1.518912	0.862636
C	0.930945	0.885128	0.014302
C	-0.179907	1.309913	0.924857
C	-1.671777	-0.623306	0.374902
C	2.149311	0.422295	0.523194
C	-2.919184	-1.182070	0.147756
C	-3.927497	0.951946	0.619114
C	-4.062375	-0.383918	0.259368
C	0.730497	1.029565	-1.366682
C	-2.643894	2.983810	1.196056
C	3.142418	0.090948	-0.404531
C	1.734404	0.677518	-2.257510
C	2.390554	0.241094	1.993746
C	2.939268	0.204763	-1.767434
C	-0.204290	-2.127934	1.409584
C	-2.952878	-2.766441	-1.570505
C	-6.424993	-0.238580	0.098656
C	-0.752155	1.629638	-3.126511
H	-4.800710	1.585514	0.698621
H	-3.618703	3.431640	1.009551
H	-2.399997	3.160055	2.243059
H	-1.913580	3.525280	0.594815
H	1.607138	0.772264	-3.326547
H	1.489000	0.339426	2.588914
H	2.802283	-0.746170	2.202481
H	3.108541	0.974456	2.366213
H	3.717057	-0.065292	-2.468950
H	0.708601	-2.672222	1.176554
H	-0.971462	-2.842530	1.717243
H	-0.008975	-1.446245	2.240365
H	-3.739943	-2.256086	-2.130686
H	-3.072960	-3.840606	-1.700315
H	-1.983981	-2.469841	-1.978560
H	-6.581031	0.149640	1.107375
H	-7.235685	-0.920428	-0.144974
H	-6.436766	0.591252	-0.611248
H	-0.713126	0.652166	-3.613228
H	-0.078493	2.316294	-3.644762
H	-1.766398	2.015256	-3.194890

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	1.893397
O2	C22	1.424540
O2	C11	1.358074
O3	C23	1.425806
O3	C13	1.362290
O4	C24	1.418690
O4	C15	1.339928
O5	C25	1.416948
O5	C16	1.344471
O6	C10	1.217110
C7	C8	1.404466
C7	C11	1.404157
C7	C10	1.481778
C8	C17	1.502816
C8	C14	1.391048
C9	C12	1.399143
C9	C16	1.402911
C9	C10	1.497847
C11	C13	1.385582
C12	C18	1.398830
C12	C20	1.501185
C13	C15	1.398710
C14	H26	1.081772
C14	C15	1.390015
C16	C19	1.387567
C17	H28	1.089387
C17	H27	1.088847
C17	H29	1.089972
C18	C21	1.382653
C19	H30	1.080747
C19	C21	1.383969
C20	H31	1.084755
C20	H32	1.089854
C20	H33	1.091814
C21	H34	1.081670
C22	H35	1.088082
C22	H37	1.092266
C22	H36	1.092636
C23	H40	1.092356
C23	H38	1.092582
C23	H39	1.088623
C24	H43	1.092119
C24	H41	1.092052
C24	H42	1.086965
C25	H45	1.092658
C25	H44	1.092643
C25	H46	1.087228

Solvation input


CPCM Dielectric	-0.03861977Eh
Parameters:
Epsilon	78.3550
Refrac	1.3328
Epsilon function type	CPCM
Radii (Å):
Br	3.0600
O	1.5200
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-3687.05923216	Eh
Nuclear Repulsion	2805.16993794	Eh
Electronic Energy	-6492.22917010	Eh
One Electron Energy	-10683.51543088	Eh
Two Electron Energy	4191.28626078	Eh
Potential Energy	-7365.70075129	Eh
Kinetic Energy	3678.64151913	Eh
Virial Ratio	2.00228827
Dispersion correction	-0.026758180	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-75.32995	73.19020	-2.13975
y	6.85521	-6.93133	-0.07612
z	-6.05055	4.06741	-1.98314
μ [Debye]			7.41803

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-3687.05923216	Eh
Final Single Point Energy	-3687.08599034
CPCM Dielectric	-0.03861977	Eh
Nuclear Repulsion	2805.16993794	Eh
Dispersion correction	-0.026758180	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License