metrafenone_CONF16_octanol

Title:	metrafenone_CONF16_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/396765
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_octanol
Br	3.778149	-1.000228	1.449872
O	-0.920576	-0.624396	-1.482535
O	-2.911461	-2.346040	-0.596775
O	-4.595349	-1.547680	1.288902
O	0.671416	1.899763	-2.782266
O	-0.520542	3.061348	-0.427418
C	-1.582826	1.014575	0.082355
C	-2.500504	1.461097	1.047536
C	0.889896	1.191386	-0.577371
C	-0.435323	1.855244	-0.328919
C	-1.739623	-0.266792	-0.473023
C	1.569852	0.543215	0.452551
C	-2.759187	-1.109697	-0.053747
C	-3.505250	0.601352	1.474672
C	-3.645837	-0.674023	0.937131
C	1.429054	1.274125	-1.868371
C	-2.420702	2.812354	1.699227
C	2.800601	-0.046143	0.137708
C	2.659811	0.695200	-2.141511
C	1.013551	0.487173	1.845449
C	3.339067	0.030736	-1.131692
C	-0.162980	-1.825147	-1.369177
C	-3.738001	-2.378254	-1.754451
C	-5.547740	-1.166026	2.265146
C	1.159423	2.027183	-4.103439
H	-4.185855	0.948473	2.240497
H	-3.085858	2.851740	2.560760
H	-1.415696	3.048096	2.050905
H	-2.718434	3.610043	1.019168
H	3.102733	0.734638	-3.126985
H	0.630621	-0.506603	2.086422
H	1.777328	0.727463	2.584955
H	0.203131	1.194097	2.001754
H	4.293930	-0.424742	-1.358983
H	-0.004555	-2.117438	-0.330097
H	0.807177	-1.632331	-1.827102
H	-0.637370	-2.648805	-1.903527
H	-4.758100	-2.053148	-1.534310
H	-3.769183	-3.411347	-2.096956
H	-3.339549	-1.755113	-2.558873
H	-6.130847	-0.297438	1.949551
H	-5.080580	-0.953854	3.229913
H	-6.219813	-2.013031	2.382660
H	2.097693	2.586615	-4.140471
H	0.403521	2.579961	-4.656790
H	1.302058	1.055139	-4.582821

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	1.894110
O2	C11	1.348270
O2	C22	1.424291
O3	C13	1.358901
O3	C23	1.422821
O4	C15	1.337383
O4	C24	1.416249
O5	C16	1.341880
O5	C25	1.414173
O6	C10	1.213116
C7	C11	1.405323
C7	C8	1.404667
C7	C10	1.480754
C8	C14	1.389648
C8	C17	1.502320
C9	C16	1.401506
C9	C10	1.502878
C9	C12	1.393989
C11	C13	1.387729
C12	C18	1.400433
C12	C20	1.500925
C13	C15	1.399214
C14	C15	1.391149
C14	H26	1.081760
C16	C19	1.387272
C17	H27	1.089139
C17	H28	1.090545
C17	H29	1.089694
C18	C21	1.381026
C19	C21	1.386591
C19	H30	1.081154
C20	H32	1.089937
C20	H31	1.091922
C20	H33	1.086717
C21	H34	1.082074
C22	H35	1.090972
C22	H36	1.089990
C22	H37	1.090407
C23	H40	1.092778
C23	H38	1.093050
C23	H39	1.088836
C24	H42	1.092717
C24	H43	1.087616
C24	H41	1.092730
C25	H46	1.093170
C25	H45	1.087726
C25	H44	1.093017

Solvation input


CPCM Dielectric	-0.03241587Eh
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	-3687.06805712	Eh
Nuclear Repulsion	2819.00316144	Eh
Electronic Energy	-6506.07121855	Eh
One Electron Energy	-10710.71904849	Eh
Two Electron Energy	4204.64782994	Eh
Potential Energy	-7365.72648645	Eh
Kinetic Energy	3678.65842933	Eh
Virial Ratio	2.00228606
Dispersion correction	-0.027427956	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-59.87410	58.70597	-1.16813
y	10.53981	-11.60928	-1.06947
z	-19.14529	18.78624	-0.35905
μ [Debye]			4.12775

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-3687.06805712	Eh
Final Single Point Energy	-3687.09548507
CPCM Dielectric	-0.03241587	Eh
Nuclear Repulsion	2819.00316144	Eh
Dispersion correction	-0.027427956	Eh

Report data

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