isoxaben_CONF191_gas

Title:	isoxaben_CONF191_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/371540
Program:	Orca 5.0.2 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C18H24N2O4
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

48
isoxaben_CONF191_gas
O	1.719274	-1.651097	0.025206
O	-1.032904	1.410912	-0.169424
O	-2.306855	-0.782398	2.227264
O	-2.996253	0.256005	-2.226497
N	3.049447	-1.313758	0.026281
N	-0.367371	-0.753318	-0.074879
C	4.416165	0.706160	-0.045429
C	4.372343	1.884743	-1.033455
C	4.709793	1.222056	1.383176
C	3.094356	-0.016403	-0.054412
C	5.547267	-0.255509	-0.420562
C	4.167687	1.502494	-2.493169
C	3.730361	2.221203	1.982747
C	1.788776	0.547604	-0.119572
C	0.987490	-0.544892	-0.062965
C	-1.310547	0.243148	-0.087055
C	-2.715388	-0.271574	0.007853
C	-3.202672	-0.744959	1.225204
C	-3.561539	-0.192793	-1.097736
C	-4.533489	-1.138387	1.344630
C	-4.892732	-0.588855	-0.986946
C	-5.355009	-1.049925	0.233818
C	-2.729767	-1.190304	3.505104
C	-3.792196	0.408435	-3.375241
H	3.582869	2.581212	-0.741064
H	5.309682	2.440809	-0.929788
H	4.780600	0.353545	2.043738
H	6.492135	0.289048	-0.473007
H	5.379671	-0.737627	-1.382331
H	5.656460	-1.047904	0.318855
H	4.079869	2.396128	-3.111466
H	4.999657	0.918785	-2.885977
H	3.256700	0.919132	-2.632290
H	2.726572	1.807572	2.075942
H	4.057348	2.505831	2.983264
H	3.661228	3.138807	1.398063
H	-0.681716	-1.708152	0.000468
H	-4.936137	-1.502760	2.278581
H	-5.568546	-0.542320	-1.828489
H	-6.390191	-1.351960	0.321690
H	-3.088748	-2.223819	3.509951
H	-3.514941	-0.541528	3.903451
H	-1.859071	-1.121558	4.152478
H	-4.614886	1.110930	-3.214494
H	-3.140444	0.807657	-4.148272
H	-4.203203	-0.544412	-3.721684
H	1.498267	1.577445	-0.202369
H	5.708744	1.670013	1.365706

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

MOLECULAR INFO


Multiplicity	1
Charge	0

Bond distances

Atom1	Atom2	Distance
O1	N5	1.372282
O1	C15	1.329275
O2	C16	1.203139
O3	C23	1.406455
O3	C18	1.344624
O4	C24	1.405835
O4	C19	1.339802
N5	C10	1.300638
N6	C15	1.370851
N6	H37	1.008066
N6	C16	1.372106
C7	C10	1.506439
C7	C11	1.531314
C7	C8	1.538562
C7	C9	1.547022
C8	C12	1.522749
C8	H26	1.094788
C8	H25	1.092626
C9	H48	1.094931
C9	C13	1.522192
C9	H27	1.093466
C10	C14	1.423688
C11	H29	1.088819
C11	H28	1.091819
C11	H30	1.089289
C12	H33	1.090671
C12	H31	1.090222
C12	H32	1.089582
C13	H35	1.090398
C13	H36	1.090244
C13	H34	1.089664
C14	H47	1.073230
C14	C15	1.356028
C16	C17	1.499175
C17	C19	1.394455
C17	C18	1.394088
C18	C20	1.392883
C19	C21	1.393275
C20	H38	1.080351
C20	C22	1.384422
C21	C22	1.384395
C21	H39	1.080317
C22	H40	1.081919
C23	H43	1.087166
C23	H41	1.094095
C23	H42	1.093658
C24	H45	1.087077
C24	H44	1.093690
C24	H46	1.094014

Total SCF energy

	Value	Units
Total Energy	-1110.83021634	Eh
Nuclear Repulsion	2101.18606081	Eh
Electronic Energy	-3212.01627715	Eh
One Electron Energy	-5686.94960409	Eh
Two Electron Energy	2474.93332695	Eh
Potential Energy	-2216.90810004	Eh
Kinetic Energy	1106.07788370	Eh
Virial Ratio	2.00429656
Dispersion correction	-0.022264125	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	21.99401	-23.76426	-1.77025
y	10.27596	-10.66502	-0.38906
z	-0.52274	0.66154	0.13880
μ [Debye]			4.62049

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1110.83021634	Eh
Final Single Point Energy	-1110.85248046
Nuclear Repulsion	2101.18606081	Eh
Dispersion correction	-0.022264125	Eh

Report data

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