metrafenone_CONF35_octanol

Title:	metrafenone_CONF35_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/396760
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_CONF35_octanol
Br	3.015243	-0.271034	-3.033661
O	-0.250977	-1.188260	1.197844
O	-2.581279	-2.571476	0.920535
O	-4.854452	-1.300437	0.405535
O	1.871179	1.087251	2.695264
O	-0.055074	2.767377	1.390673
C	-1.363062	0.895709	0.806395
C	-2.566456	1.573848	0.535870
C	1.194189	1.018468	0.468647
C	-0.089852	1.641601	0.939008
C	-1.388998	-0.505063	0.928905
C	1.405903	0.736329	-0.879954
C	-2.568779	-1.219992	0.785411
C	-3.742452	0.845895	0.399208
C	-3.761573	-0.539134	0.521532
C	2.190595	0.785506	1.426194
C	-2.657381	3.061463	0.344925
C	2.642308	0.182823	-1.233121
C	3.407238	0.242262	1.041243
C	0.358572	1.024928	-1.915140
C	3.625385	-0.060268	-0.293687
C	-0.089844	-1.596778	2.552035
C	-2.317315	-3.278533	-0.285686
C	-6.107047	-0.671405	0.203344
C	2.814992	0.831455	3.716591
H	-4.654593	1.384616	0.179416
H	-2.567755	3.599576	1.288285
H	-1.884469	3.446210	-0.320182
H	-3.622031	3.322016	-0.088621
H	4.193715	0.041862	1.755511
H	-0.088324	0.106034	-2.299429
H	-0.450437	1.642157	-1.533129
H	0.780812	1.561038	-2.765315
H	4.576575	-0.487163	-0.582568
H	0.914256	-2.008397	2.639949
H	-0.807587	-2.369843	2.833364
H	-0.190499	-0.755837	3.241466
H	-1.320237	-3.060205	-0.675939
H	-3.053617	-3.051075	-1.060955
H	-2.375040	-4.340844	-0.053374
H	-6.847215	-1.467928	0.177088
H	-6.144052	-0.128394	-0.744064
H	-6.355554	0.011147	1.019575
H	2.340850	1.122910	4.651029
H	3.725167	1.422922	3.588032
H	3.082089	-0.226674	3.775347

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	1.893941
O2	C22	1.423617
O2	C11	1.354318
O3	C13	1.358280
O3	C23	1.422876
O4	C24	1.416177
O4	C15	1.336945
O5	C16	1.342987
O5	C25	1.413974
O6	C10	1.213500
C7	C11	1.406358
C7	C8	1.407556
C7	C10	1.481555
C8	C17	1.502573
C8	C14	1.389805
C9	C12	1.393969
C9	C16	1.401425
C9	C10	1.502763
C11	C13	1.386938
C12	C20	1.500600
C12	C18	1.399926
C13	C15	1.398555
C14	H26	1.081910
C14	C15	1.390552
C16	C19	1.386911
C17	H27	1.089737
C17	H29	1.089220
C17	H28	1.089858
C18	C21	1.381329
C19	H30	1.081150
C19	C21	1.386056
C20	H33	1.090183
C20	H31	1.091678
C20	H32	1.086922
C21	H34	1.081875
C22	H35	1.088750
C22	H37	1.092075
C22	H36	1.091756
C23	H40	1.088947
C23	H38	1.092762
C23	H39	1.093124
C24	H41	1.087652
C24	H42	1.092617
C24	H43	1.092642
C25	H45	1.093060
C25	H44	1.087626
C25	H46	1.092900

Solvation input


CPCM Dielectric	-0.03214283Eh
Parameters:
Epsilon	9.8629
Refrac	1.4295
Epsilon function type	CPCM
Radii (Å):
Br	3.0600
O	1.6280
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-3687.06770196	Eh
Nuclear Repulsion	2806.13035176	Eh
Electronic Energy	-6493.19805372	Eh
One Electron Energy	-10685.23189672	Eh
Two Electron Energy	4192.03384300	Eh
Potential Energy	-7365.72222790	Eh
Kinetic Energy	3678.65452594	Eh
Virial Ratio	2.00228703
Dispersion correction	-0.026679411	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-48.00532	46.95157	-1.05375
y	1.80315	-2.70347	-0.90032
z	42.37831	-41.94403	0.43428
μ [Debye]			3.69180

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-3687.06770196	Eh
Final Single Point Energy	-3687.09438137
CPCM Dielectric	-0.03214283	Eh
Nuclear Repulsion	2806.13035176	Eh
Dispersion correction	-0.026679411	Eh

Report data

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