isoxaben_CONF450_gas

Title:	isoxaben_CONF450_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/371525
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_CONF450_gas
O	1.753747	-1.585824	-0.183724
O	-1.076332	1.376254	0.237953
O	-2.411648	-0.970798	2.359333
O	-2.919145	0.245899	-2.121596
N	3.073544	-1.205998	-0.196562
N	-0.360984	-0.749944	-0.091590
C	4.354077	0.879697	-0.131025
C	4.390343	1.751003	-1.404781
C	4.356560	1.826393	1.086456
C	3.075011	0.091644	-0.129369
C	5.571738	-0.042848	-0.085952
C	4.336353	0.994404	-2.724179
C	4.218943	1.154836	2.445119
C	1.753374	0.616440	-0.072144
C	0.988321	-0.501595	-0.109809
C	-1.322991	0.205923	0.093535
C	-2.715035	-0.348912	0.107552
C	-3.229530	-0.883186	1.278807
C	-3.515307	-0.268337	-1.035237
C	-4.543816	-1.333772	1.334369
C	-4.830381	-0.717089	-0.986478
C	-5.327004	-1.243467	0.199275
C	-2.580058	0.064221	3.312946
C	-3.677025	0.420144	-3.293261
H	3.557955	2.460516	-1.367929
H	5.301200	2.357116	-1.368405
H	5.285110	2.405050	1.056612
H	5.582240	-0.662210	0.809441
H	6.485595	0.554637	-0.095469
H	5.603362	-0.722529	-0.935519
H	5.194143	0.335726	-2.856850
H	3.435739	0.385627	-2.805495
H	4.334501	1.693788	-3.560493
H	5.045006	0.476121	2.655615
H	4.206611	1.903756	3.237249
H	3.292762	0.584822	2.521809
H	-0.652365	-1.712437	-0.163891
H	-4.933074	-1.760493	2.249010
H	-5.473530	-0.670069	-1.853816
H	-6.350013	-1.594333	0.227261
H	-2.391632	1.047857	2.875244
H	-1.856578	-0.114537	4.105596
H	-3.584957	0.058351	3.745277
H	-4.530560	1.085269	-3.133306
H	-3.013185	0.875155	-4.023908
H	-4.039990	-0.530824	-3.694418
H	1.432855	1.639156	-0.011279
H	3.549544	2.556305	0.969393

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	1.373425
O1	C15	1.329245
O2	C16	1.204729
O3	C18	1.357992
O3	C23	1.417393
O4	C19	1.341650
O4	C24	1.406251
N5	C10	1.299381
N6	H37	1.008228
N6	C15	1.372091
N6	C16	1.368726
C7	C9	1.542238
C7	C8	1.543679
C7	C10	1.502345
C7	C11	1.528339
C8	C12	1.521896
C8	H26	1.094695
C8	H25	1.094366
C9	C13	1.521806
C9	H27	1.094504
C9	H48	1.094418
C10	C14	1.423169
C11	H29	1.091885
C11	H28	1.088783
C11	H30	1.088453
C12	H33	1.090212
C12	H32	1.090104
C12	H31	1.089616
C13	H35	1.090185
C13	H36	1.090233
C13	H34	1.089653
C14	H47	1.073492
C14	C15	1.355259
C16	C17	1.498608
C17	C19	1.397460
C17	C18	1.386359
C18	C20	1.390490
C19	C21	1.390387
C20	C22	1.382019
C20	H38	1.081749
C21	C22	1.389143
C21	H39	1.080799
C22	H40	1.081868
C23	H41	1.092990
C23	H43	1.093968
C23	H42	1.087967
C24	H44	1.093846
C24	H45	1.086998
C24	H46	1.094080

Total SCF energy

	Value	Units
Total Energy	-1110.82835006	Eh
Nuclear Repulsion	2106.74872129	Eh
Electronic Energy	-3217.57707135	Eh
One Electron Energy	-5697.96135200	Eh
Two Electron Energy	2480.38428065	Eh
Potential Energy	-2216.91466503	Eh
Kinetic Energy	1106.08631497	Eh
Virial Ratio	2.00428722
Dispersion correction	-0.022925812	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	23.51946	-25.17061	-1.65115
y	11.68055	-11.50449	0.17606
z	-1.18068	0.81807	-0.36261
μ [Debye]			4.32015

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1110.82835006	Eh
Final Single Point Energy	-1110.85127587
Nuclear Repulsion	2106.74872129	Eh
Dispersion correction	-0.022925812	Eh

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