oxaziclomefone_CONF22_water

Title:	oxaziclomefone_CONF22_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/379222
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_CONF22_water
Cl	2.403274	-1.600186	-2.980635
Cl	4.799617	-1.277013	1.812200
O	-2.351794	2.785914	-0.793960
O	-0.531152	-0.142586	1.159588
N	-0.366496	1.803815	-0.013017
C	1.015868	2.067113	0.439904
C	1.880432	0.846678	0.126965
C	1.003322	2.441771	1.922938
C	1.634509	3.240481	-0.326548
C	-0.997319	2.518027	-1.095566
C	-1.024911	0.688840	0.403723
C	-2.421733	0.575847	-0.044321
C	-3.055674	1.672917	-0.502188
C	2.826883	0.375089	1.026089
C	1.765766	0.235869	-1.119461
C	-3.118618	-0.699534	0.235299
C	2.573335	-0.840771	-1.434238
C	3.628088	-0.700824	0.676292
C	-4.514743	1.832402	-0.711316
C	3.518101	-1.334482	-0.547976
C	-3.133713	-1.708838	-0.723788
C	-3.753627	-0.918313	1.455646
C	-3.781458	-2.911307	-0.473078
C	-4.403538	-2.118544	1.707171
C	-4.418558	-3.117975	0.742721
H	1.992007	2.758644	2.253434
H	0.331357	3.286061	2.072698
H	0.676773	1.627866	2.566654
H	1.654137	3.079137	-1.404970
H	2.665857	3.356997	0.004146
H	1.118025	4.178493	-0.118702
H	-0.526246	3.479122	-1.259240
H	-0.963296	1.938162	-2.026458
H	2.945449	0.828332	1.999831
H	1.043683	0.588987	-1.844806
H	-4.884227	2.688857	-0.143825
H	-5.066540	0.951188	-0.397450
H	-4.731842	2.023943	-1.763684
H	4.142455	-2.179165	-0.802840
H	-2.639528	-1.549506	-1.674203
H	-3.746902	-0.140071	2.208838
H	-3.789402	-3.686059	-1.228895
H	-4.897407	-2.274418	2.657525
H	-4.924700	-4.054348	0.938512

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	1.731178
Cl2	C18	1.730538
O3	C13	1.348829
O3	C10	1.413270
O4	C11	1.227354
N5	C6	1.478308
N5	C11	1.360276
N5	C10	1.442203
C6	C7	1.528026
C6	C8	1.529678
C6	C9	1.531978
C7	C14	1.388016
C7	C15	1.392772
C8	H26	1.089557
C8	H27	1.089399
C8	H28	1.087863
C9	H30	1.089318
C9	H29	1.090601
C9	H31	1.090790
C10	H32	1.082775
C10	H33	1.097252
C11	C12	1.471266
C12	C13	1.347251
C12	C16	1.480011
C13	C19	1.482583
C14	C18	1.386317
C14	H34	1.080583
C15	H35	1.082692
C15	C17	1.382174
C16	C21	1.392397
C16	C22	1.392964
C17	C20	1.386288
C18	C20	1.382914
C19	H38	1.091466
C19	H36	1.091824
C19	H37	1.086062
C20	H39	1.080862
C21	H40	1.083002
C21	C23	1.388654
C22	H41	1.083053
C22	C24	1.387877
C23	C25	1.388083
C23	H42	1.082388
C24	C25	1.388975
C24	H43	1.082301
C25	H44	1.082270

Solvation input


CPCM Dielectric	-0.04246043Eh
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	-1899.29019799	Eh
Nuclear Repulsion	2483.24088217	Eh
Electronic Energy	-4382.53108016	Eh
One Electron Energy	-7540.56493279	Eh
Two Electron Energy	3158.03385263	Eh
Potential Energy	-3792.95286394	Eh
Kinetic Energy	1893.66266595	Eh
Virial Ratio	2.00297177
Dispersion correction	-0.025079489	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-28.37751	27.28638	-1.09113
y	19.43150	-16.84464	2.58686
z	3.99187	-5.26173	-1.26986
μ [Debye]			7.83226

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1899.29019799	Eh
Final Single Point Energy	-1899.31527748
CPCM Dielectric	-0.04246043	Eh
Nuclear Repulsion	2483.24088217	Eh
Dispersion correction	-0.025079489	Eh

Report data

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