oxaziclomefone_CONF13_water

Title:	oxaziclomefone_CONF13_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/379225
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_CONF13_water
Cl	2.228924	-1.634782	-2.983088
Cl	4.899496	-1.253043	1.658389
O	-2.335706	2.812563	-0.751782
O	-0.514517	-0.100771	1.209975
N	-0.351800	1.845151	0.045253
C	1.045804	2.080020	0.469355
C	1.887050	0.853156	0.117646
C	1.076861	2.433196	1.957837
C	1.662620	3.256649	-0.293444
C	-0.974999	2.569151	-1.036684
C	-1.009856	0.727142	0.451522
C	-2.404964	0.599215	-0.012226
C	-3.037175	1.688990	-0.494544
C	2.883339	0.390935	0.966844
C	1.702890	0.227636	-1.113301
C	-3.081288	-0.684155	0.268105
C	2.489762	-0.854755	-1.459251
C	3.663318	-0.689882	0.585067
C	-4.485559	1.839560	-0.779817
C	3.482170	-1.339822	-0.621986
C	-2.637979	-1.850511	-0.355624
C	-4.146991	-0.767287	1.161568
C	-3.258111	-3.065421	-0.106312
C	-4.771930	-1.982230	1.408838
C	-4.329085	-3.134693	0.775622
H	0.410334	3.275443	2.139917
H	0.770908	1.610603	2.600103
H	2.075279	2.746103	2.262056
H	1.161942	4.197318	-0.060869
H	1.658598	3.110867	-1.374057
H	2.701630	3.355853	0.017939
H	-0.516378	3.540605	-1.173017
H	-0.916302	2.008349	-1.978226
H	3.058046	0.856721	1.926121
H	0.942965	0.570855	-1.803543
H	-5.012623	0.892062	-0.725272
H	-4.632887	2.263707	-1.773391
H	-4.945452	2.522354	-0.062425
H	4.088679	-2.189670	-0.901183
H	-1.808219	-1.804247	-1.050637
H	-4.489349	0.125071	1.670944
H	-2.905575	-3.960211	-0.602498
H	-5.601444	-2.027517	2.102335
H	-4.813940	-4.082630	0.968549

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	1.731634
Cl2	C18	1.731273
O3	C13	1.349313
O3	C10	1.411362
O4	C11	1.227213
N5	C6	1.479298
N5	C11	1.359425
N5	C10	1.443309
C6	C8	1.530123
C6	C9	1.531920
C6	C7	1.528591
C7	C14	1.388300
C7	C15	1.392990
C8	H28	1.089632
C8	H26	1.089400
C8	H27	1.087553
C9	H30	1.090410
C9	H31	1.089194
C9	H29	1.090701
C10	H32	1.082886
C10	H33	1.097472
C11	C12	1.475721
C12	C13	1.349048
C12	C16	1.477511
C13	C19	1.483869
C14	H34	1.080598
C14	C18	1.386465
C15	H35	1.082460
C15	C17	1.382179
C16	C21	1.394972
C16	C22	1.393165
C17	C20	1.386065
C18	C20	1.382828
C19	H37	1.090319
C19	H38	1.091953
C19	H36	1.085598
C20	H39	1.080762
C21	H40	1.083367
C21	C23	1.386624
C22	C24	1.388444
C22	H41	1.083040
C23	C25	1.389097
C23	H42	1.082188
C24	C25	1.387532
C24	H43	1.082166
C25	H44	1.082077

Solvation input


CPCM Dielectric	-0.04235401Eh
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	-1899.29043106	Eh
Nuclear Repulsion	2489.18528143	Eh
Electronic Energy	-4388.47571249	Eh
One Electron Energy	-7552.30580622	Eh
Two Electron Energy	3163.83009373	Eh
Potential Energy	-3792.94477745	Eh
Kinetic Energy	1893.65434639	Eh
Virial Ratio	2.00297630
Dispersion correction	-0.025240550	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-27.71648	26.70018	-1.01631
y	19.41902	-16.83255	2.58647
z	4.40195	-5.68507	-1.28311
μ [Debye]			7.78018

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1899.29043106	Eh
Final Single Point Energy	-1899.31567161
CPCM Dielectric	-0.04235401	Eh
Nuclear Repulsion	2489.18528143	Eh
Dispersion correction	-0.025240550	Eh

Report data

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