metrafenone_CONF32_gas

Title:	metrafenone_CONF32_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/396769
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_CONF32_gas
Br	4.564957	-1.175795	-0.340527
O	-0.487488	-1.424794	0.396781
O	-2.969786	-2.522403	-0.132470
O	-5.132338	-0.975551	-0.157736
O	-0.197942	2.228027	-1.614852
O	0.126056	2.015831	1.803124
C	-1.441764	0.734316	0.586954
C	-2.574502	1.551849	0.621633
C	1.009729	0.944018	-0.103210
C	-0.087040	1.287126	0.866110
C	-1.584848	-0.631635	0.322595
C	2.112777	0.176270	0.265437
C	-2.834963	-1.189667	0.085886
C	-3.817770	0.995549	0.342581
C	-3.962659	-0.363002	0.084420
C	0.887528	1.462268	-1.396423
C	-2.496904	3.022110	0.920366
C	3.063146	-0.092649	-0.724562
C	1.855000	1.190314	-2.353082
C	2.258483	-0.386640	1.647293
C	2.941094	0.402705	-2.008708
C	-0.052634	-2.038974	-0.806634
C	-3.183615	-3.280827	1.043786
C	-6.307085	-0.204412	-0.170824
C	-0.432999	2.725069	-2.907565
H	-4.681308	1.647400	0.345560
H	-2.280812	3.202282	1.972388
H	-1.714081	3.515257	0.345599
H	-3.442207	3.509412	0.683723
H	1.789741	1.580854	-3.358833
H	3.171533	-0.019280	2.116917
H	1.430564	-0.124006	2.295872
H	2.323640	-1.474658	1.619681
H	3.693731	0.183370	-2.753447
H	0.899782	-2.516280	-0.584240
H	0.111054	-1.301164	-1.595969
H	-0.756317	-2.792580	-1.159841
H	-3.257801	-4.324173	0.741461
H	-4.112398	-2.997663	1.545945
H	-2.355381	-3.177952	1.749764
H	-6.500866	0.272363	0.794863
H	-7.122283	-0.890042	-0.389729
H	-6.284774	0.568618	-0.944648
H	0.352786	3.413607	-3.232724
H	-1.374120	3.267411	-2.862226
H	-0.527883	1.922929	-3.645552

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	1.891064
O2	C22	1.419339
O2	C11	1.356025
O3	C13	1.357218
O3	C23	1.415806
O4	C24	1.405296
O4	C15	1.342388
O5	C16	1.346233
O5	C25	1.404781
O6	C10	1.205992
C7	C8	1.397375
C7	C11	1.398635
C7	C10	1.489565
C8	C17	1.502308
C8	C14	1.390343
C9	C16	1.398541
C9	C10	1.503398
C9	C12	1.393575
C11	C13	1.389323
C12	C20	1.499208
C12	C18	1.398434
C13	C15	1.398240
C14	H26	1.081950
C14	C15	1.390432
C16	C19	1.387500
C17	H27	1.088994
C17	H29	1.089523
C17	H28	1.089203
C18	C21	1.381775
C19	H30	1.080886
C19	C21	1.385107
C20	H31	1.090486
C20	H33	1.090317
C20	H32	1.084012
C21	H34	1.081299
C22	H35	1.088291
C22	H36	1.092798
C22	H37	1.089884
C23	H40	1.093142
C23	H39	1.093153
C23	H38	1.088795
C24	H43	1.094019
C24	H41	1.094265
C24	H42	1.087454
C25	H46	1.094101
C25	H44	1.094199
C25	H45	1.087152

Total SCF energy

	Value	Units
Total Energy	-3687.04807421	Eh
Nuclear Repulsion	2816.12763888	Eh
Electronic Energy	-6503.17571309	Eh
One Electron Energy	-10703.62312994	Eh
Two Electron Energy	4200.44741685	Eh
Potential Energy	-7365.77537992	Eh
Kinetic Energy	3678.72730571	Eh
Virial Ratio	2.00226186
Dispersion correction	-0.027776327	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-71.75258	70.23930	-1.51327
y	14.81484	-14.65889	0.15595
z	-0.88498	-0.35157	-1.23655
μ [Debye]			4.98307

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-3687.04807421	Eh
Final Single Point Energy	-3687.07585054
Nuclear Repulsion	2816.12763888	Eh
Dispersion correction	-0.027776327	Eh

Report data

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