oxaziclomefone_CONF8_water

Title:	oxaziclomefone_CONF8_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/379217
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_CONF8_water
Cl	2.365986	-0.945999	3.176253
Cl	4.722985	-1.631368	-1.596379
O	-1.971265	2.494929	1.133605
O	-0.526621	-0.347695	-1.230099
N	-0.398963	1.783036	-0.447556
C	0.991353	1.975079	-0.902223
C	1.838647	0.826247	-0.359648
C	1.584720	3.258211	-0.309953
C	1.028709	2.101256	-2.425831
C	-1.240856	2.865576	-0.018895
C	-1.038546	0.599590	-0.640557
C	-2.358012	0.480408	0.009144
C	-2.704849	1.378223	0.957590
C	2.774116	0.172712	-1.149880
C	1.720981	0.478526	0.984109
C	-3.126267	-0.751801	-0.266383
C	2.525675	-0.516567	1.506145
C	3.567727	-0.818987	-0.594020
C	-3.844004	1.289077	1.905371
C	3.462780	-1.186824	0.734900
C	-3.379411	-1.690129	0.732589
C	-3.595978	-1.005036	-1.555502
C	-4.106210	-2.840978	0.457939
C	-4.316410	-2.157052	-1.833158
C	-4.576980	-3.077633	-0.825914
H	1.491756	3.298386	0.775743
H	2.646061	3.291028	-0.553090
H	1.131223	4.153496	-0.736796
H	0.358074	2.904919	-2.730913
H	0.720122	1.190194	-2.934833
H	2.026969	2.365174	-2.774906
H	-0.658930	3.738430	0.249149
H	-1.958288	3.142985	-0.800067
H	2.888748	0.418163	-2.195986
H	0.997131	0.975566	1.617196
H	-4.371848	2.242076	1.954339
H	-3.485035	1.062308	2.911803
H	-4.549873	0.514880	1.619608
H	4.084107	-1.965266	1.154753
H	-3.001248	-1.522060	1.733503
H	-3.407090	-0.287922	-2.344954
H	-4.297635	-3.555734	1.247778
H	-4.676914	-2.335584	-2.837964
H	-5.141512	-3.975300	-1.042067

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	1.731812
Cl2	C18	1.731851
O3	C10	1.413907
O3	C13	1.347649
O4	C11	1.227589
N5	C6	1.475324
N5	C10	1.436811
N5	C11	1.358992
C6	C9	1.529280
C6	C8	1.532741
C6	C7	1.527125
C7	C14	1.388048
C7	C15	1.392996
C8	H28	1.090591
C8	H27	1.089329
C8	H26	1.090409
C9	H31	1.089967
C9	H29	1.090275
C9	H30	1.088275
C10	H32	1.082756
C10	H33	1.096309
C11	C12	1.475570
C12	C13	1.351265
C12	C16	1.477995
C13	C19	1.484557
C14	H34	1.080613
C14	C18	1.386458
C15	H35	1.082500
C15	C17	1.382123
C16	C21	1.393731
C16	C22	1.395200
C17	C20	1.386445
C18	C20	1.382876
C19	H37	1.092332
C19	H36	1.090516
C19	H38	1.085952
C20	H39	1.080877
C21	H40	1.083090
C21	C23	1.388569
C22	C24	1.386815
C22	H41	1.083128
C23	C25	1.387771
C23	H42	1.082296
C24	C25	1.389211
C24	H43	1.082346
C25	H44	1.082231

Solvation input


CPCM Dielectric	-0.04199584Eh
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	-1899.29043082	Eh
Nuclear Repulsion	2491.27292347	Eh
Electronic Energy	-4390.56335429	Eh
One Electron Energy	-7556.76498370	Eh
Two Electron Energy	3166.20162941	Eh
Potential Energy	-3792.94631720	Eh
Kinetic Energy	1893.65588638	Eh
Virial Ratio	2.00297548
Dispersion correction	-0.025154651	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-27.92337	26.66218	-1.26120
y	18.17636	-15.20934	2.96702
z	-7.43208	7.79732	0.36524
μ [Debye]			8.24704

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1899.29043082	Eh
Final Single Point Energy	-1899.31558548
CPCM Dielectric	-0.04199584	Eh
Nuclear Repulsion	2491.27292347	Eh
Dispersion correction	-0.025154651	Eh

Report data

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