metrafenone_CONF30_octanol

Title:	metrafenone_CONF30_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/396762
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_CONF30_octanol
Br	3.676088	-1.210742	1.618980
O	-0.877888	-0.725294	-1.403006
O	-3.080127	-2.211321	-0.813168
O	-4.897622	-1.314305	0.911588
O	0.833933	1.902288	-2.648200
O	-0.406265	3.029826	-0.312218
C	-1.579578	1.021447	0.073993
C	-2.537031	1.503117	0.984325
C	0.937088	1.114497	-0.461119
C	-0.371656	1.818937	-0.247168
C	-1.779769	-0.237225	-0.518198
C	1.555830	0.417715	0.575357
C	-2.897668	-1.003163	-0.220119
C	-3.652738	0.726677	1.274188
C	-3.847915	-0.517452	0.683802
C	1.527019	1.212399	-1.728298
C	-2.403944	2.814057	1.706380
C	2.775223	-0.207475	0.289191
C	2.738295	0.584576	-1.977233
C	0.948653	0.349021	1.946166
C	3.357133	-0.127050	-0.961162
C	-1.254071	-0.633320	-2.773427
C	-2.488763	-3.297808	-0.108884
C	-5.901064	-0.881101	1.812192
C	1.327018	1.964039	-3.971749
H	-4.369632	1.108920	1.988765
H	-2.611805	3.662044	1.054295
H	-3.111688	2.857558	2.533152
H	-1.406730	2.962972	2.121111
H	3.215868	0.630395	-2.946088
H	0.550720	-0.644972	2.159639
H	1.687165	0.574637	2.715606
H	0.137725	1.059932	2.082536
H	4.300799	-0.614616	-1.167343
H	-2.067055	-1.318295	-3.021541
H	-0.379400	-0.910322	-3.359728
H	-1.554991	0.381681	-3.041143
H	-1.419583	-3.143516	0.057422
H	-2.619586	-4.188089	-0.722391
H	-2.971988	-3.466442	0.857277
H	-5.508139	-0.734975	2.821319
H	-6.647698	-1.671522	1.840004
H	-6.379944	0.041502	1.475433
H	0.595733	2.529989	-4.544474
H	1.430689	0.972140	-4.419318
H	2.288292	2.481651	-4.025629

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	1.893790
O2	C22	1.424088
O2	C11	1.354432
O3	C13	1.358177
O3	C23	1.423440
O4	C15	1.337440
O4	C24	1.416209
O5	C16	1.342585
O5	C25	1.413764
O6	C10	1.213129
C7	C11	1.405355
C7	C8	1.406210
C7	C10	1.482636
C8	C14	1.389850
C8	C17	1.502544
C9	C16	1.401194
C9	C10	1.501606
C9	C12	1.393782
C11	C13	1.387519
C12	C18	1.399883
C12	C20	1.500833
C13	C15	1.398556
C14	C15	1.390865
C14	H26	1.081974
C16	C19	1.386838
C17	H28	1.089195
C17	H29	1.090235
C17	H27	1.089726
C18	C21	1.381474
C19	H30	1.081136
C19	C21	1.386280
C20	H31	1.091762
C20	H32	1.090110
C20	H33	1.087012
C21	H34	1.082006
C22	H36	1.088820
C22	H35	1.091648
C22	H37	1.091994
C23	H38	1.092982
C23	H39	1.089085
C23	H40	1.093348
C24	H41	1.092740
C24	H42	1.087659
C24	H43	1.092671
C25	H46	1.093102
C25	H45	1.093128
C25	H44	1.087700

Solvation input


CPCM Dielectric	-0.03245742Eh
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	-3687.06798044	Eh
Nuclear Repulsion	2808.21114940	Eh
Electronic Energy	-6495.27912985	Eh
One Electron Energy	-10689.34356212	Eh
Two Electron Energy	4194.06443227	Eh
Potential Energy	-7365.72012529	Eh
Kinetic Energy	3678.65214485	Eh
Virial Ratio	2.00228775
Dispersion correction	-0.026779606	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-58.64692	57.50277	-1.14415
y	13.75874	-14.58512	-0.82638
z	-20.60230	20.34596	-0.25634
μ [Debye]			3.64611

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-3687.06798044	Eh
Final Single Point Energy	-3687.09476005
CPCM Dielectric	-0.03245742	Eh
Nuclear Repulsion	2808.2111494	Eh
Dispersion correction	-0.026779606	Eh

Report data

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