isoxaben_CONF85_gas

Title:	isoxaben_CONF85_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/371519
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_CONF85_gas
O	1.191862	1.361619	1.893478
O	-3.262830	1.550723	1.546986
O	-1.309662	-1.377559	1.781944
O	-3.225982	1.318132	-1.451217
N	2.372147	0.884932	1.385611
N	-1.024768	1.573388	1.421606
C	3.133413	-0.254581	-0.652385
C	3.305495	0.637385	-1.901624
C	4.480678	-0.399470	0.075340
C	2.085015	0.369128	0.227332
C	2.624670	-1.623565	-1.119693
C	3.821375	2.044475	-1.640183
C	4.534654	-1.435063	1.190887
C	0.704807	0.514875	-0.077454
C	0.211029	1.136364	1.022912
C	-2.263928	1.067558	1.083623
C	-2.273058	-0.081596	0.128972
C	-1.790011	-1.325824	0.529986
C	-2.805917	0.082077	-1.148895
C	-1.810460	-2.403643	-0.350472
C	-2.831702	-0.993883	-2.035056
C	-2.334003	-2.217124	-1.618951
C	-0.579416	-2.511004	2.183848
C	-3.844480	1.543948	-2.693109
H	3.983566	0.121334	-2.589023
H	2.344200	0.699778	-2.420711
H	5.231915	-0.652981	-0.680294
H	3.388855	-2.129250	-1.713390
H	1.734178	-1.528133	-1.742661
H	2.367235	-2.273546	-0.283233
H	4.834530	2.041389	-1.239528
H	3.841960	2.617872	-2.567096
H	3.188846	2.583376	-0.934487
H	4.365676	-2.448111	0.824803
H	5.519285	-1.425804	1.659094
H	3.803838	-1.224801	1.970042
H	-1.043343	2.272452	2.151547
H	-1.437146	-3.376093	-0.063876
H	-3.229180	-0.893717	-3.034643
H	-2.354952	-3.052691	-2.306106
H	0.274727	-2.696048	1.525994
H	-1.202128	-3.409311	2.224223
H	-0.210602	-2.300134	3.184421
H	-3.160779	1.379007	-3.531560
H	-4.729988	0.917039	-2.830155
H	-4.152929	2.586335	-2.696215
H	0.184304	0.213600	-0.968023
H	4.775625	0.567337	0.485782

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	1.370486
O1	C15	1.330661
O2	C16	1.202480
O3	C18	1.341943
O3	C23	1.406941
O4	C19	1.340032
O4	C24	1.405642
N5	C10	1.300042
N6	H37	1.010866
N6	C15	1.370088
N6	C16	1.380440
C7	C11	1.533399
C7	C9	1.538083
C7	C10	1.504012
C7	C8	1.544608
C8	H25	1.094809
C8	C12	1.521311
C8	H26	1.094272
C9	C13	1.523093
C9	H27	1.095266
C9	H48	1.090950
C10	C14	1.420954
C11	H30	1.090144
C11	H29	1.090950
C11	H28	1.091866
C12	H33	1.090190
C12	H32	1.090126
C12	H31	1.089503
C13	H35	1.090322
C13	H36	1.088754
C13	H34	1.090338
C14	H47	1.074618
C14	C15	1.356787
C16	C17	1.493987
C17	C19	1.394156
C17	C18	1.393646
C18	C20	1.391876
C19	C21	1.394144
C20	C22	1.384892
C20	H38	1.080352
C21	C22	1.384618
C21	H39	1.080369
C22	H40	1.082032
C23	H41	1.093880
C23	H42	1.093781
C23	H43	1.087031
C24	H44	1.094373
C24	H46	1.087070
C24	H45	1.093582

Total SCF energy

	Value	Units
Total Energy	-1110.82545855	Eh
Nuclear Repulsion	2222.22957288	Eh
Electronic Energy	-3333.05503142	Eh
One Electron Energy	-5928.46058046	Eh
Two Electron Energy	2595.40554904	Eh
Potential Energy	-2216.91597197	Eh
Kinetic Energy	1106.09051342	Eh
Virial Ratio	2.00428079
Dispersion correction	-0.026216209	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	26.87192	-26.69815	0.17377
y	-10.53516	9.41562	-1.11954
z	-14.70012	13.12776	-1.57236
μ [Debye]			4.92603

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1110.82545855	Eh
Final Single Point Energy	-1110.85167476
Nuclear Repulsion	2222.22957288	Eh
Dispersion correction	-0.026216209	Eh

Report data

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