isoxaben_CONF134_gas

Title:	isoxaben_CONF134_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/371544
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_CONF134_gas
O	1.274437	1.057943	1.535289
O	-0.713401	-0.921565	-1.480248
O	-2.108563	-2.310072	1.379863
O	-3.134440	0.980414	-1.701716
N	2.619740	1.276818	1.376396
N	-0.542258	0.167307	0.499703
C	4.352675	0.865083	-0.283902
C	4.766708	2.347924	-0.384580
C	5.290679	0.185404	0.734022
C	2.929595	0.781154	0.212877
C	4.480218	0.189930	-1.649154
C	3.907939	3.213754	-1.294600
C	5.008209	-1.282979	1.015227
C	1.798598	0.216827	-0.434256
C	0.801964	0.434051	0.462445
C	-1.229673	-0.513367	-0.473386
C	-2.685862	-0.681183	-0.157635
C	-3.098773	-1.639250	0.766262
C	-3.632204	0.072190	-0.851189
C	-4.455908	-1.848613	1.001473
C	-4.991144	-0.129347	-0.618824
C	-5.377675	-1.088615	0.301769
C	-2.438359	-3.322598	2.298444
C	-4.019136	1.740760	-2.486357
H	4.757067	2.774117	0.621495
H	5.807136	2.383336	-0.724006
H	6.316709	0.295035	0.367690
H	4.204741	-0.864073	-1.615297
H	5.512848	0.249398	-1.997458
H	3.851455	0.662999	-2.403550
H	4.257131	4.246501	-1.272561
H	3.941245	2.886644	-2.334095
H	2.864158	3.217176	-0.979291
H	3.997895	-1.432456	1.396786
H	5.126456	-1.906718	0.128990
H	5.699342	-1.662700	1.768247
H	-1.046440	0.470543	1.318305
H	-4.801501	-2.588204	1.708992
H	-5.744911	0.444555	-1.138332
H	-6.432676	-1.247841	0.481454
H	-1.496285	-3.730007	2.656976
H	-3.013538	-4.127788	1.832804
H	-3.000363	-2.935916	3.153922
H	-3.400948	2.373737	-3.117893
H	-4.644156	1.111601	-3.126562
H	-4.666341	2.379562	-1.877684
H	1.736071	-0.260213	-1.393277
H	5.238353	0.742209	1.672517

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	1.372222
O1	C15	1.327956
O2	C16	1.202885
O3	C23	1.406330
O3	C18	1.344256
O4	C24	1.405871
O4	C19	1.340163
N5	C10	1.302102
N6	C16	1.372137
N6	H37	1.008098
N6	C15	1.370939
C7	C8	1.542847
C7	C10	1.509632
C7	C11	1.528402
C7	C9	1.542071
C8	H25	1.092667
C8	H26	1.094968
C8	C12	1.521605
C9	H27	1.094968
C9	C13	1.521517
C9	H48	1.092494
C10	C14	1.420000
C11	H30	1.090069
C11	H28	1.089934
C11	H29	1.091410
C12	H32	1.090257
C12	H33	1.090372
C12	H31	1.090407
C13	H35	1.090160
C13	H34	1.090259
C13	H36	1.090363
C14	H47	1.072939
C14	C15	1.358138
C16	C17	1.499449
C17	C18	1.393547
C17	C19	1.394328
C18	C20	1.393188
C19	C21	1.393316
C20	C22	1.384499
C20	H38	1.080284
C21	H39	1.080471
C21	C22	1.384591
C22	H40	1.081974
C23	H43	1.094173
C23	H41	1.087212
C23	H42	1.093610
C24	H44	1.087039
C24	H46	1.094269
C24	H45	1.093779

Total SCF energy

	Value	Units
Total Energy	-1110.83092690	Eh
Nuclear Repulsion	2095.22211361	Eh
Electronic Energy	-3206.05304051	Eh
One Electron Energy	-5675.02972871	Eh
Two Electron Energy	2468.97668820	Eh
Potential Energy	-2216.90365917	Eh
Kinetic Energy	1106.07273227	Eh
Virial Ratio	2.00430188
Dispersion correction	-0.022130670	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	23.70305	-25.47725	-1.77420
y	3.31538	-3.57394	-0.25856
z	-4.22330	4.45755	0.23424
μ [Debye]			4.59603

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1110.8309269	Eh
Final Single Point Energy	-1110.85305757
Nuclear Repulsion	2095.22211361	Eh
Dispersion correction	-0.022130670	Eh

Report data

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