metrafenone_CONF16_water

Title:	metrafenone_CONF16_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/396756
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_water
Br	3.717922	-1.048427	1.436912
O	-0.935527	-0.636891	-1.492255
O	-2.905947	-2.368696	-0.560206
O	-4.582572	-1.553730	1.325564
O	0.701221	1.948229	-2.796101
O	-0.547736	3.057989	-0.477327
C	-1.592645	1.011623	0.067861
C	-2.504879	1.463212	1.036223
C	0.876512	1.194927	-0.596844
C	-0.451776	1.851790	-0.357799
C	-1.746335	-0.275822	-0.474147
C	1.538832	0.525770	0.432792
C	-2.755768	-1.120543	-0.035192
C	-3.503413	0.604143	1.477761
C	-3.638916	-0.677912	0.955619
C	1.437310	1.297365	-1.877524
C	-2.421180	2.817546	1.680497
C	2.768573	-0.067645	0.125076
C	2.667000	0.712684	-2.143142
C	0.966286	0.454321	1.818286
C	3.325795	0.025547	-1.135623
C	-0.158554	-1.826560	-1.368210
C	-3.737576	-2.417756	-1.716601
C	-5.539011	-1.153855	2.294620
C	1.220243	2.090635	-4.106934
H	-4.179911	0.955332	2.245026
H	-3.083480	2.860940	2.543293
H	-1.414056	3.049618	2.028147
H	-2.720617	3.612541	0.998625
H	3.124370	0.766240	-3.120998
H	0.552580	-0.533739	2.029753
H	1.729552	0.653669	2.569719
H	0.176396	1.181954	1.983346
H	4.279277	-0.434799	-1.357929
H	0.013546	-2.097343	-0.325905
H	0.803537	-1.626770	-1.839111
H	-0.628308	-2.663118	-1.885131
H	-4.758596	-2.100620	-1.492506
H	-3.758700	-3.453136	-2.051446
H	-3.346423	-1.795802	-2.524508
H	-6.119856	-0.292064	1.958935
H	-5.071318	-0.921021	3.253643
H	-6.209238	-1.999189	2.427597
H	2.161776	2.644445	-4.112413
H	0.479569	2.653873	-4.669041
H	1.369756	1.123826	-4.593089

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	1.893175
O2	C11	1.350676
O2	C22	1.426319
O3	C13	1.362380
O3	C23	1.425224
O4	C15	1.339553
O4	C24	1.419065
O5	C16	1.345078
O5	C25	1.417020
O6	C10	1.215899
C7	C11	1.405314
C7	C8	1.404930
C7	C10	1.479408
C8	C14	1.389254
C8	C17	1.502104
C9	C16	1.401831
C9	C10	1.500987
C9	C12	1.395202
C11	C13	1.387512
C12	C18	1.399676
C12	C20	1.500836
C13	C15	1.399135
C14	C15	1.390920
C14	H26	1.081517
C16	C19	1.387279
C17	H27	1.088550
C17	H28	1.090420
C17	H29	1.089325
C18	C21	1.381500
C19	H30	1.080860
C19	C21	1.386096
C20	H31	1.091849
C20	H32	1.089480
C20	H33	1.086564
C21	H34	1.081881
C22	H36	1.089625
C22	H35	1.090569
C22	H37	1.089819
C23	H40	1.092035
C23	H38	1.092372
C23	H39	1.088384
C24	H42	1.092096
C24	H43	1.086958
C24	H41	1.092131
C25	H46	1.092438
C25	H45	1.087106
C25	H44	1.092346

Solvation input


CPCM Dielectric	-0.04066410Eh
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	-3687.05981412	Eh
Nuclear Repulsion	2820.58994242	Eh
Electronic Energy	-6507.64975655	Eh
One Electron Energy	-10714.11989404	Eh
Two Electron Energy	4206.47013749	Eh
Potential Energy	-7365.70496959	Eh
Kinetic Energy	3678.64515547	Eh
Virial Ratio	2.00228743
Dispersion correction	-0.027493487	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-59.05516	57.96457	-1.09059
y	11.14703	-12.28381	-1.13679
z	-18.90918	18.64109	-0.26809
μ [Debye]			4.06174

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-3687.05981412	Eh
Final Single Point Energy	-3687.08730761
CPCM Dielectric	-0.0406641	Eh
Nuclear Repulsion	2820.58994242	Eh
Dispersion correction	-0.027493487	Eh

Report data

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