Etoxazole_CONF33_water

Title:	Etoxazole_CONF33_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/343050
Program:	Orca 5.0.2 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C21H23F2NO2
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

49
Etoxazole_CONF33_water
F	4.512841	-0.735101	-1.878954
F	1.949980	0.559282	1.815866
O	1.717072	-0.945178	-1.735609
O	-0.428840	-0.951991	0.199537
N	1.273374	1.132544	-0.997447
C	-5.011302	0.861692	0.854884
C	-3.651318	0.829911	0.163907
C	0.162857	0.800573	-1.896023
C	-1.155629	0.787600	-1.166512
C	-5.224937	2.242867	1.486107
C	-5.136975	-0.191706	1.953654
C	-6.107704	0.601361	-0.185402
C	-2.656363	-0.071918	0.533213
C	-1.423974	-0.100365	-0.117563
C	-3.379766	1.715172	-0.877883
C	0.593184	-0.535688	-2.529803
C	-2.152835	1.686044	-1.520887
C	2.012862	0.104038	-0.950494
C	3.179230	-0.075121	-0.076361
C	-0.571147	-1.900877	1.249540
C	4.403327	-0.516087	-0.566411
C	3.110146	0.160722	1.292317
C	-1.346713	-3.129665	0.827571
C	5.506554	-0.713678	0.235757
C	4.185702	-0.026642	2.136019
C	5.384227	-0.465379	1.594832
H	0.093233	1.567547	-2.668029
H	-6.197969	2.288287	1.979897
H	-5.197330	3.041373	0.743503
H	-4.461473	2.457300	2.236229
H	-5.025752	-1.206734	1.567190
H	-6.125474	-0.125267	2.410826
H	-4.402730	-0.050265	2.748942
H	-6.116862	1.359558	-0.969406
H	-7.091005	0.608840	0.289495
H	-5.976376	-0.371404	-0.662833
H	-2.848209	-0.765768	1.338033
H	-4.124125	2.432703	-1.198405
H	-0.165741	-1.316052	-2.505163
H	0.927055	-0.404377	-3.560279
H	-1.961127	2.382884	-2.328653
H	0.449543	-2.180749	1.510232
H	-1.009710	-1.435061	2.136205
H	-1.354532	-3.847565	1.648311
H	-0.878114	-3.611485	-0.030918
H	-2.383209	-2.908564	0.573188
H	6.440215	-1.049840	-0.193632
H	4.084183	0.162254	3.195951
H	6.236857	-0.615636	2.242273

Atom		x	y	z	BASIS SET
Atom		x	y	z	TYPE	(Primitive) / [Contracted]

MOLECULAR INFO


Multiplicity	1
Charge	0

Bond distances

Atom1	Atom2	Distance
F1	C21	1.335189
F2	C22	1.333769
O3	C16	1.435810
O3	C18	1.343410
O4	C20	1.422372
O4	C14	1.347632
N5	C18	1.267624
N5	C8	1.466592
C6	C7	1.525784
C6	C10	1.533534
C6	C12	1.533644
C6	C11	1.527330
C7	C15	1.393827
C7	C13	1.392702
C8	C9	1.506904
C8	H27	1.090454
C8	C16	1.540277
C9	C17	1.388237
C9	C14	1.400280
C10	H29	1.090795
C10	H28	1.092100
C10	H30	1.091578
C11	H31	1.091791
C11	H32	1.091124
C11	H33	1.091606
C12	H35	1.092000
C12	H36	1.091540
C12	H34	1.090692
C13	H37	1.079800
C13	C14	1.393952
C15	C17	1.385519
C15	H38	1.082430
C16	H39	1.088826
C16	H40	1.091143
C17	H41	1.083893
C18	C19	1.468544
C19	C21	1.390329
C19	C22	1.390566
C20	H42	1.089999
C20	H43	1.093388
C20	C23	1.513103
C21	C24	1.378269
C22	C25	1.379768
C23	H46	1.089918
C23	H44	1.090438
C23	H45	1.090293
C24	H47	1.081251
C24	C26	1.386976
C25	H48	1.081408
C25	C26	1.386303
C26	H49	1.081080

Solvation input


CPCM Dielectric	-0.03231461Eh
Parameters:
Epsilon	78.3550
Refrac	1.3328
Epsilon function type	CPCM
Radii (Å):
F	1.7300
O	1.5200
N	1.8900
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-1219.08880584	Eh
Nuclear Repulsion	2404.31627942	Eh
Electronic Energy	-3623.40508526	Eh
One Electron Energy	-6444.90647297	Eh
Two Electron Energy	2821.50138771	Eh
Potential Energy	-2433.01121108	Eh
Kinetic Energy	1213.92240524	Eh
Virial Ratio	2.00425596
Dispersion correction	-0.025066082	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-50.26548	50.10500	-0.16047
y	-3.40823	2.16113	-1.24710
z	9.87541	-9.08692	0.78848
μ [Debye]			3.77242

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1219.08880584	Eh
Final Single Point Energy	-1219.11387192
CPCM Dielectric	-0.03231461	Eh
Nuclear Repulsion	2404.31627942	Eh
Dispersion correction	-0.025066082	Eh

Report data

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