isoxaben_CONF268_gas

Title:	isoxaben_CONF268_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/371534
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_CONF268_gas
O	1.674238	-1.172876	-0.958185
O	-1.258790	1.257107	0.596343
O	-2.194305	-1.993523	1.466196
O	-3.333676	1.225865	-1.652436
N	2.976036	-0.756007	-0.829317
N	-0.468865	-0.543789	-0.528554
C	4.181237	1.212819	-0.010827
C	4.047101	1.921056	1.351964
C	5.429883	0.316716	-0.068230
C	2.927545	0.411024	-0.257978
C	4.270502	2.248901	-1.141567
C	5.260416	2.732330	1.787116
C	5.566191	-0.703208	1.053926
C	1.587121	0.806110	0.009160
C	0.866846	-0.242620	-0.459489
C	-1.463812	0.208481	0.043501
C	-2.825459	-0.402839	-0.090492
C	-3.177413	-1.500120	0.693751
C	-3.772401	0.187846	-0.926907
C	-4.472072	-2.011170	0.646908
C	-5.068369	-0.321267	-0.982683
C	-5.395300	-1.409078	-0.190532
C	-2.478659	-3.066339	2.329708
C	-4.234324	1.896492	-2.498052
H	3.181116	2.587734	1.317517
H	3.815990	1.179899	2.121337
H	5.440086	-0.204331	-1.027672
H	4.327285	1.754312	-2.111813
H	5.160484	2.870731	-1.036648
H	3.399822	2.906592	-1.153083
H	5.063008	3.217628	2.743223
H	6.148077	2.113149	1.918513
H	5.508275	3.518856	1.074154
H	4.716506	-1.383307	1.083149
H	6.462338	-1.306898	0.907639
H	5.654380	-0.231567	2.033647
H	-0.718116	-1.421023	-0.958022
H	-4.770328	-2.856867	1.249182
H	-5.819849	0.114627	-1.625008
H	-6.402955	-1.801228	-0.228207
H	-2.787238	-3.963541	1.785156
H	-3.252937	-2.811452	3.058688
H	-1.556421	-3.283389	2.862659
H	-5.074117	2.326227	-1.944614
H	-3.674290	2.704363	-2.962258
H	-4.625584	1.244185	-3.284788
H	1.222517	1.705678	0.466318
H	6.309978	0.966103	-0.074672

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	1.372977
O1	C15	1.328893
O2	C16	1.203031
O3	C23	1.406216
O3	C18	1.344105
O4	C24	1.405693
O4	C19	1.340282
N5	C10	1.300285
N6	H37	1.008022
N6	C16	1.372252
N6	C15	1.370984
C7	C11	1.536231
C7	C8	1.541685
C7	C9	1.537990
C7	C10	1.508543
C8	H26	1.093005
C8	H25	1.093424
C8	C12	1.523042
C9	C13	1.522517
C9	H48	1.093761
C9	H27	1.091844
C10	C14	1.422741
C11	H29	1.090756
C11	H28	1.090514
C11	H30	1.091226
C12	H33	1.090125
C12	H31	1.090241
C12	H32	1.090226
C13	H36	1.090906
C13	H35	1.090377
C13	H34	1.088739
C14	H47	1.072918
C14	C15	1.355825
C16	C17	1.498582
C17	C19	1.394704
C17	C18	1.393892
C18	C20	1.392662
C19	C21	1.393499
C20	H38	1.080229
C20	C22	1.384258
C21	H39	1.080420
C21	C22	1.384818
C22	H40	1.081929
C23	H43	1.087047
C23	H42	1.093566
C23	H41	1.093951
C24	H45	1.087097
C24	H44	1.093718
C24	H46	1.094323

Total SCF energy

	Value	Units
Total Energy	-1110.83009616	Eh
Nuclear Repulsion	2082.00798785	Eh
Electronic Energy	-3192.83808401	Eh
One Electron Energy	-5648.61244435	Eh
Two Electron Energy	2455.77436034	Eh
Potential Energy	-2216.91071700	Eh
Kinetic Energy	1106.08062084	Eh
Virial Ratio	2.00429397
Dispersion correction	-0.021891536	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	26.20512	-27.94321	-1.73809
y	8.74810	-9.28138	-0.53328
z	6.22495	-6.34616	-0.12121
μ [Debye]			4.63139

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1110.83009616	Eh
Final Single Point Energy	-1110.8519877
Nuclear Repulsion	2082.00798785	Eh
Dispersion correction	-0.021891536	Eh

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