isoxaben_CONF367_gas

Title:	isoxaben_CONF367_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/371533
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_CONF367_gas
O	1.131646	1.905639	1.504624
O	-3.054193	0.465740	2.249121
O	-2.352028	-2.336175	1.183923
O	-1.692161	1.891386	-0.689657
N	2.294493	1.702099	0.811340
N	-0.862980	0.897638	2.015455
C	3.279205	-0.049358	-0.597115
C	3.808500	-1.334720	0.074087
C	2.673178	-0.447688	-1.959469
C	2.190820	0.528468	0.261569
C	4.414786	0.952974	-0.797096
C	4.406010	-1.157261	1.461901
C	1.976498	0.670118	-2.721115
C	0.959089	-0.092775	0.599997
C	0.348363	0.838226	1.371084
C	-2.063004	0.398505	1.566870
C	-2.056209	-0.213162	0.202701
C	-2.259113	-1.577689	0.064555
C	-1.887879	0.586190	-0.932150
C	-2.292806	-2.160588	-1.198752
C	-1.925217	0.010861	-2.196032
C	-2.125316	-1.358960	-2.311926
C	-3.667024	-2.736372	1.530541
C	-1.523465	2.772830	-1.772648
H	2.993317	-2.062846	0.128942
H	4.556440	-1.775606	-0.592638
H	3.477614	-0.864061	-2.573647
H	4.074768	1.861373	-1.291868
H	5.197353	0.504628	-1.412450
H	4.861353	1.260610	0.146517
H	4.707920	-2.122225	1.869546
H	5.290408	-0.520885	1.452107
H	3.690489	-0.718394	2.157530
H	1.561751	0.291014	-3.655487
H	1.150920	1.085577	-2.142374
H	2.653904	1.485780	-2.972168
H	-0.908707	1.419822	2.879651
H	-2.425074	-3.229803	-1.297233
H	-1.793954	0.605197	-3.089073
H	-2.144919	-1.803943	-3.297849
H	-3.585583	-3.340786	2.431103
H	-4.127429	-3.340362	0.743371
H	-4.302476	-1.873770	1.736430
H	-2.401212	2.791726	-2.424875
H	-1.384389	3.761765	-1.343756
H	-0.641696	2.525902	-2.370329
H	0.601009	-1.067640	0.321684
H	1.961277	-1.264845	-1.806765

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	1.369045
O1	C15	1.330690
O2	C16	1.205173
O3	C23	1.417574
O3	C18	1.355330
O4	C19	1.341881
O4	C24	1.406510
N5	C10	1.300156
N6	C16	1.374925
N6	H37	1.010743
N6	C15	1.373352
C7	C11	1.527811
C7	C10	1.501933
C7	C9	1.543355
C7	C8	1.543639
C8	H25	1.094395
C8	H26	1.094677
C8	C12	1.521360
C9	H27	1.094394
C9	H48	1.094471
C9	C13	1.521499
C10	C14	1.420436
C11	H28	1.088853
C11	H30	1.088332
C11	H29	1.091827
C12	H32	1.089601
C12	H31	1.090174
C12	H33	1.090172
C13	H36	1.089592
C13	H35	1.090471
C13	H34	1.090315
C14	H47	1.075194
C14	C15	1.354372
C16	C17	1.495038
C17	C18	1.386430
C17	C19	1.398279
C18	C20	1.391708
C19	C21	1.389171
C20	H38	1.081857
C20	C22	1.381961
C21	C22	1.389201
C21	H39	1.080735
C22	H40	1.081868
C23	H41	1.087640
C23	H43	1.090996
C23	H42	1.093807
C24	H45	1.086868
C24	H46	1.093486
C24	H44	1.093708

Total SCF energy

	Value	Units
Total Energy	-1110.82403780	Eh
Nuclear Repulsion	2245.23260624	Eh
Electronic Energy	-3356.05664404	Eh
One Electron Energy	-5974.55875498	Eh
Two Electron Energy	2618.50211094	Eh
Potential Energy	-2216.92038669	Eh
Kinetic Energy	1106.09634889	Eh
Virial Ratio	2.00427421
Dispersion correction	-0.027796248	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	21.62750	-21.64801	-0.02051
y	-6.51793	5.88601	-0.63193
z	-15.49506	14.09126	-1.40380
μ [Debye]			3.91338

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1110.8240378	Eh
Final Single Point Energy	-1110.85183404
Nuclear Repulsion	2245.23260624	Eh
Dispersion correction	-0.027796248	Eh

Report data

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