oxaziclomefone_CONF1_water

Title:	oxaziclomefone_CONF1_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/379226
Program:	Orca 5.0.2 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C20H19Cl2NO2
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

44
oxaziclomefone_CONF1_water
Cl	2.150268	-0.919225	3.195530
Cl	4.779069	-1.627394	-1.431572
O	-1.953965	2.493331	1.005429
O	-0.475349	-0.333207	-1.381057
N	-0.386204	1.795450	-0.587191
C	1.027272	1.994500	-0.961267
C	1.840856	0.845652	-0.369370
C	1.581049	3.277253	-0.330222
C	1.156848	2.125110	-2.479137
C	-1.254416	2.858394	-0.169625
C	-0.997455	0.592547	-0.768623
C	-2.294692	0.447099	-0.085526
C	-2.638210	1.344016	0.867809
C	2.816313	0.185092	-1.102704
C	1.644168	0.502587	0.966557
C	-3.094431	-0.772227	-0.323960
C	2.411461	-0.495304	1.537021
C	3.572215	-0.807881	-0.498497
C	-3.726667	1.202563	1.866731
C	3.389791	-1.170859	0.823458
C	-2.578735	-2.045226	-0.073204
C	-4.405135	-0.662834	-0.786915
C	-3.354972	-3.175469	-0.282360
C	-5.185095	-1.793330	-0.990710
C	-4.660301	-3.054254	-0.743118
H	1.419991	3.315596	0.747701
H	2.655680	3.311216	-0.506569
H	1.154531	4.173231	-0.783071
H	2.175177	2.391030	-2.766182
H	0.504885	2.929692	-2.821423
H	0.879032	1.215491	-3.008984
H	-0.699937	3.759370	0.061149
H	-1.995090	3.086553	-0.944693
H	2.990985	0.425775	-2.141590
H	0.888214	1.005319	1.556643
H	-4.089485	0.181333	1.934708
H	-4.567653	1.849826	1.609701
H	-3.371224	1.512784	2.850720
H	3.983317	-1.950362	1.280509
H	-1.572879	-2.156180	0.309534
H	-4.817629	0.318479	-0.988645
H	-2.940609	-4.154810	-0.077813
H	-6.202302	-1.687176	-1.345424
H	-5.264776	-3.937473	-0.903976

Atom		x	y	z	BASIS SET
Atom		x	y	z	TYPE	(Primitive) / [Contracted]

MOLECULAR INFO


Multiplicity	1
Charge	0

Bond distances

Atom1	Atom2	Distance
Cl1	C17	1.731642
Cl2	C18	1.731683
O3	C13	1.344640
O3	C10	1.415412
O4	C11	1.226658
N5	C6	1.475625
N5	C10	1.434574
N5	C11	1.361441
C6	C9	1.528979
C6	C8	1.533083
C6	C7	1.527126
C7	C14	1.387672
C7	C15	1.393227
C8	H28	1.090764
C8	H27	1.089534
C8	H26	1.090563
C9	H29	1.090918
C9	H30	1.090673
C9	H31	1.088727
C10	H32	1.082803
C10	H33	1.096077
C11	C12	1.473296
C12	C13	1.353260
C12	C16	1.477562
C13	C19	1.484113
C14	H34	1.080612
C14	C18	1.386524
C15	H35	1.082778
C15	C17	1.382011
C16	C21	1.396190
C16	C22	1.394360
C17	C20	1.386606
C18	C20	1.382967
C19	H38	1.091243
C19	H37	1.091912
C19	H36	1.085895
C20	H39	1.081108
C21	H40	1.081917
C21	C23	1.386989
C22	H41	1.083430
C22	C24	1.388485
C23	H42	1.082887
C23	C25	1.389559
C24	C25	1.388035
C24	H43	1.082497
C25	H44	1.082285

Solvation input


CPCM Dielectric	-0.03955327Eh
Parameters:
Epsilon	78.3550
Refrac	1.3328
Epsilon function type	CPCM
Radii (Å):
Cl	2.3800
O	1.5200
N	1.8900
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-1899.29048842	Eh
Nuclear Repulsion	2498.84317585	Eh
Electronic Energy	-4398.13366427	Eh
One Electron Energy	-7571.74428364	Eh
Two Electron Energy	3173.61061937	Eh
Potential Energy	-3792.94251152	Eh
Kinetic Energy	1893.65202310	Eh
Virial Ratio	2.00297756
Dispersion correction	-0.025562602	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-27.25176	26.00798	-1.24378
y	18.00828	-15.06859	2.93969
z	-7.76273	8.20387	0.44114
μ [Debye]			8.19049

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1899.29048842	Eh
Final Single Point Energy	-1899.31605102
CPCM Dielectric	-0.03955327	Eh
Nuclear Repulsion	2498.84317585	Eh
Dispersion correction	-0.025562602	Eh

Report data

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