oxaziclomefone_CONF15_water

Title:	oxaziclomefone_CONF15_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/379224
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_CONF15_water
Cl	4.277727	-1.200729	2.740901
Cl	2.774153	-1.799297	-2.376375
O	-2.248783	2.773628	-1.207974
O	-0.712187	-0.017841	1.108923
N	-0.376811	1.851974	-0.137734
C	0.935873	2.140337	0.480588
C	1.800219	0.880635	0.414175
C	0.729254	2.663174	1.901514
C	1.689792	3.216821	-0.308024
C	-0.860946	2.535316	-1.311786
C	-1.084612	0.753572	0.230210
C	-2.390126	0.576174	-0.436629
C	-2.967027	1.644067	-1.026239
C	1.883686	0.182548	-0.788223
C	2.551846	0.450309	1.498899
C	-3.055925	-0.727958	-0.245092
C	3.358684	-0.670205	1.373024
C	2.694044	-0.933235	-0.879563
C	-4.367946	1.765429	-1.502299
C	3.447032	-1.385576	0.192967
C	-2.431249	-1.885203	-0.713567
C	-4.281819	-0.848099	0.406089
C	-3.024821	-3.126989	-0.549958
C	-4.880846	-2.091137	0.565035
C	-4.254208	-3.233842	0.088696
H	0.085604	3.541660	1.870547
H	0.272481	1.929141	2.562707
H	1.675040	2.976174	2.343405
H	2.681272	3.329256	0.129156
H	1.197250	4.187765	-0.246067
H	1.823758	2.954517	-1.358270
H	-0.392774	3.505962	-1.419961
H	-0.679632	1.944426	-2.218185
H	1.310736	0.498840	-1.651079
H	2.509180	0.965491	2.447561
H	-4.402787	2.285159	-2.459759
H	-4.963081	2.344287	-0.792324
H	-4.840540	0.793597	-1.615512
H	4.075344	-2.261161	0.110632
H	-1.477036	-1.810190	-1.221358
H	-4.770528	0.034867	0.798908
H	-2.527327	-4.013101	-0.922495
H	-5.835581	-2.165436	1.069262
H	-4.718659	-4.203076	0.215711

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	1.731237
Cl2	C18	1.731163
O3	C13	1.350855
O3	C10	1.411971
O4	C11	1.227157
N5	C6	1.479397
N5	C11	1.357517
N5	C10	1.442131
C6	C8	1.528097
C6	C9	1.532684
C6	C7	1.529168
C7	C15	1.388074
C7	C14	1.392858
C8	H28	1.089838
C8	H26	1.089487
C8	H27	1.088404
C9	H29	1.089404
C9	H31	1.090764
C9	H30	1.090490
C10	H32	1.083070
C10	H33	1.097080
C11	C12	1.476655
C12	C13	1.349389
C12	C16	1.476731
C13	C19	1.484566
C14	C18	1.382026
C14	H34	1.082974
C15	H35	1.080367
C15	C17	1.386501
C16	C21	1.396032
C16	C22	1.393301
C17	C20	1.382785
C18	C20	1.386335
C19	H36	1.089983
C19	H38	1.086563
C19	H37	1.092395
C20	H39	1.080835
C21	H40	1.083513
C21	C23	1.386048
C22	H41	1.082946
C22	C24	1.388971
C23	C25	1.389492
C23	H42	1.082349
C24	C25	1.387569
C24	H43	1.082259
C25	H44	1.082249

Solvation input


CPCM Dielectric	-0.04269089Eh
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	-1899.28975373	Eh
Nuclear Repulsion	2493.33624954	Eh
Electronic Energy	-4392.62600327	Eh
One Electron Energy	-7560.68549936	Eh
Two Electron Energy	3168.05949609	Eh
Potential Energy	-3792.93970896	Eh
Kinetic Energy	1893.64995523	Eh
Virial Ratio	2.00297827
Dispersion correction	-0.025340889	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-27.47478	26.66481	-0.80997
y	19.73210	-17.19080	2.54129
z	-2.69098	1.05595	-1.63502
μ [Debye]			7.95202

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1899.28975373	Eh
Final Single Point Energy	-1899.31509462
CPCM Dielectric	-0.04269089	Eh
Nuclear Repulsion	2493.33624954	Eh
Dispersion correction	-0.025340889	Eh

Report data

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