isoxaben_CONF10_gas

Title:	isoxaben_CONF10_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/371549
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_CONF10_gas
O	1.168104	1.810547	1.693569
O	-3.163368	0.732841	2.126198
O	-2.525434	-2.142082	1.307070
O	-1.755838	1.875701	-0.839203
N	2.356149	1.576214	1.047680
N	-0.943478	0.999884	1.945581
C	3.245185	-0.051070	-0.555651
C	3.533606	-1.503531	-0.123532
C	2.716504	-0.086756	-2.004802
C	2.167763	0.512628	0.325980
C	4.518751	0.789236	-0.475212
C	3.994437	-1.683551	1.315366
C	2.326748	1.262285	-2.590893
C	0.853924	-0.003024	0.487880
C	0.286408	0.873979	1.354001
C	-2.162444	0.546449	1.486588
C	-2.148780	-0.162896	0.171358
C	-2.374679	-1.536106	0.120977
C	-1.955335	0.559414	-1.003837
C	-2.385385	-2.194356	-1.107979
C	-1.961816	-0.090991	-2.234768
C	-2.178257	-1.458797	-2.262694
C	-2.811127	-3.517798	1.339585
C	-1.513318	2.675718	-1.970535
H	2.633733	-2.104615	-0.287017
H	4.289484	-1.910024	-0.802857
H	3.485160	-0.549138	-2.631912
H	5.281196	0.366665	-1.132725
H	4.923649	0.822022	0.534631
H	4.347922	1.821905	-0.774332
H	4.941303	-1.181246	1.510894
H	3.262965	-1.297706	2.025789
H	4.139349	-2.741014	1.537512
H	3.180585	1.932003	-2.687344
H	1.900705	1.135719	-3.586800
H	1.582089	1.765532	-1.972875
H	-0.991184	1.574540	2.775850
H	-2.550253	-3.259847	-1.177928
H	-1.808062	0.444488	-3.160281
H	-2.186895	-1.969145	-3.216735
H	-2.934408	-3.780364	2.387253
H	-1.997894	-4.119108	0.921811
H	-3.736728	-3.757670	0.808566
H	-0.614289	2.362489	-2.508440
H	-2.360725	2.674834	-2.662096
H	-1.363679	3.687948	-1.603597
H	0.426370	-0.879857	0.037507
H	1.851035	-0.755127	-2.049109

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	1.372420
O1	C15	1.330359
O2	C16	1.202369
O3	C23	1.405444
O3	C18	1.340429
O4	C24	1.406682
O4	C19	1.341460
N5	C10	1.299059
N6	H37	1.010867
N6	C15	1.370561
N6	C16	1.379187
C7	C9	1.542989
C7	C8	1.542581
C7	C11	1.527925
C7	C10	1.501954
C8	H25	1.094441
C8	C12	1.521578
C8	H26	1.094564
C9	H48	1.094404
C9	H27	1.094484
C9	C13	1.521619
C10	C14	1.420662
C11	H30	1.088605
C11	H29	1.088485
C11	H28	1.091885
C12	H31	1.089540
C12	H33	1.090218
C12	H32	1.090242
C13	H34	1.089432
C13	H36	1.090743
C13	H35	1.090579
C14	H47	1.074465
C14	C15	1.356972
C16	C17	1.494385
C17	C18	1.392578
C17	C19	1.392924
C18	C20	1.394181
C19	C21	1.392214
C20	H38	1.080438
C20	C22	1.384672
C21	H39	1.080256
C21	C22	1.385106
C22	H40	1.082000
C23	H42	1.094284
C23	H43	1.093735
C23	H41	1.087082
C24	H46	1.087035
C24	H44	1.093484
C24	H45	1.093781

Total SCF energy

	Value	Units
Total Energy	-1110.82716129	Eh
Nuclear Repulsion	2236.64246677	Eh
Electronic Energy	-3347.46962807	Eh
One Electron Energy	-5957.23503364	Eh
Two Electron Energy	2609.76540557	Eh
Potential Energy	-2216.92276583	Eh
Kinetic Energy	1106.09560454	Eh
Virial Ratio	2.00427771
Dispersion correction	-0.026770061	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	24.35713	-24.17157	0.18556
y	-9.19269	7.95592	-1.23677
z	-16.52869	15.01805	-1.51063
μ [Debye]			4.98480

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1110.82716129	Eh
Final Single Point Energy	-1110.85393135
Nuclear Repulsion	2236.64246677	Eh
Dispersion correction	-0.026770061	Eh

Report data

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