oxaziclomefone_CONF10_gas

Title:	oxaziclomefone_CONF10_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/379251
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_CONF10_gas
Cl	3.055784	-1.563538	2.903819
Cl	5.563607	2.225465	0.050211
O	-1.124010	0.804605	1.427893
O	-1.674042	-0.680574	-2.250792
N	-0.322786	0.350642	-0.713378
C	0.939099	0.295648	-1.470275
C	2.080161	0.359513	-0.452793
C	0.975297	1.441491	-2.482704
C	1.127415	-1.038129	-2.211372
C	-0.492406	1.354600	0.297532
C	-1.520343	-0.167911	-1.164367
C	-2.597733	-0.125944	-0.144440
C	-2.293441	0.216271	1.128324
C	3.171607	1.197929	-0.626701
C	2.053334	-0.497633	0.646428
C	-3.941623	-0.613528	-0.511512
C	3.104557	-0.502377	1.543002
C	4.216695	1.171075	0.286090
C	-3.128451	-0.017962	2.338157
C	4.204987	0.326129	1.379047
C	-5.057499	0.179914	-0.250826
C	-4.138760	-1.863029	-1.098396
C	-6.337730	-0.267095	-0.540156
C	-5.416774	-2.307597	-1.394583
C	-6.520931	-1.515095	-1.114160
H	0.108605	1.364562	-3.137638
H	0.951301	2.420689	-1.999896
H	1.862988	1.398525	-3.114365
H	0.485410	-1.121253	-3.081709
H	0.934947	-1.889697	-1.559306
H	2.165591	-1.103114	-2.538214
H	0.468215	1.744277	0.623141
H	-1.112007	2.188704	-0.063505
H	3.226826	1.878730	-1.463392
H	1.206967	-1.151192	0.808296
H	-3.955718	-0.690508	2.133145
H	-3.532467	0.918190	2.727582
H	-2.510476	-0.450679	3.126719
H	5.023218	0.312883	2.084321
H	-4.917164	1.164747	0.177962
H	-3.290340	-2.494932	-1.317411
H	-7.189755	0.364287	-0.324545
H	-5.551467	-3.281661	-1.846356
H	-7.517476	-1.867737	-1.345477

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	1.726344
Cl2	C18	1.726716
O3	C10	1.406817
O3	C13	1.342925
O4	C11	1.211101
N5	C6	1.472505
N5	C11	1.380736
N5	C10	1.434797
C6	C9	1.537416
C6	C8	1.529470
C6	C7	1.530154
C7	C14	1.387242
C7	C15	1.394168
C8	H28	1.090338
C8	H27	1.092020
C8	H26	1.089042
C9	H31	1.090348
C9	H29	1.084697
C9	H30	1.089680
C10	H33	1.099992
C10	H32	1.086583
C11	C12	1.484177
C12	C13	1.352639
C12	C16	1.475981
C13	C19	1.488557
C14	C18	1.387846
C14	H34	1.080088
C15	C17	1.381643
C15	H35	1.081516
C16	C22	1.394471
C16	C21	1.393803
C17	C20	1.387173
C18	C20	1.381530
C19	H37	1.091449
C19	H36	1.085688
C19	H38	1.091314
C20	H39	1.080319
C21	H40	1.083259
C21	C23	1.386550
C22	C24	1.385167
C22	H41	1.080317
C23	C25	1.385838
C23	H42	1.082164
C24	C25	1.387753
C24	H43	1.082147
C25	H44	1.082112

Total SCF energy

	Value	Units
Total Energy	-1899.27490654	Eh
Nuclear Repulsion	2445.56912190	Eh
Electronic Energy	-4344.84402844	Eh
One Electron Energy	-7463.51687600	Eh
Two Electron Energy	3118.67284756	Eh
Potential Energy	-3792.97875129	Eh
Kinetic Energy	1893.70384475	Eh
Virial Ratio	2.00294189
Dispersion correction	-0.025055217	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-33.23879	33.05866	-0.18013
y	-1.22431	1.83240	0.60809
z	-13.51463	13.97318	0.45855
μ [Debye]			1.98925

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1899.27490654	Eh
Final Single Point Energy	-1899.29996176
Nuclear Repulsion	2445.5691219	Eh
Dispersion correction	-0.025055217	Eh

Report data

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