isoxaben_CONF103_water

Title:	isoxaben_CONF103_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/371465
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_CONF103_water
O	1.377234	0.514946	1.812381
O	-0.745617	-0.346310	-1.598048
O	-2.221375	-2.252553	1.065579
O	-3.060744	1.464873	-1.584409
N	2.744259	0.647674	1.689311
N	-0.508248	0.112492	0.603507
C	4.410157	0.542079	-0.113210
C	4.739178	-0.807801	-0.784675
C	4.463169	1.631128	-1.204666
C	3.011577	0.475000	0.428337
C	5.426906	0.847155	0.985082
C	4.681983	-2.026642	0.123087
C	4.065142	3.030058	-0.760835
C	1.832718	0.223806	-0.326309
C	0.853319	0.263658	0.610445
C	-1.241263	-0.221657	-0.495229
C	-2.699684	-0.392391	-0.238612
C	-3.167172	-1.448133	0.548277
C	-3.605403	0.478354	-0.851917
C	-4.535135	-1.625551	0.737518
C	-4.973845	0.306940	-0.663043
C	-5.412410	-0.741799	0.129978
C	-2.623221	-3.329884	1.895482
C	-3.923722	2.372622	-2.249192
H	4.057074	-0.955562	-1.626580
H	5.739886	-0.723523	-1.218024
H	5.483448	1.650002	-1.598526
H	5.248845	1.811260	1.460543
H	6.429194	0.872114	0.553943
H	5.426014	0.094919	1.773138
H	5.414089	-1.976019	0.929275
H	3.697535	-2.155533	0.575632
H	4.893887	-2.931308	-0.447179
H	3.039760	3.064761	-0.388553
H	4.715959	3.417829	0.023104
H	4.125196	3.723219	-1.600477
H	-0.984717	0.198477	1.492863
H	-4.923343	-2.434621	1.339339
H	-5.695407	0.971812	-1.115676
H	-6.475818	-0.876436	0.277449
H	-3.165789	-2.981805	2.776859
H	-1.709769	-3.822853	2.218188
H	-3.239984	-4.050003	1.353990
H	-3.281189	3.064474	-2.787885
H	-4.572140	1.863605	-2.965437
H	-4.538677	2.937412	-1.545623
H	1.757268	0.051700	-1.383567
H	3.823974	1.324984	-2.038001

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	1.378956
O1	C15	1.335022
O2	C16	1.215489
O3	C23	1.418048
O3	C18	1.345074
O4	C24	1.417983
O4	C19	1.344030
N5	C10	1.300512
N6	C16	1.362420
N6	H37	1.012606
N6	C15	1.369950
C7	C11	1.527447
C7	C9	1.542762
C7	C10	1.501266
C7	C8	1.543145
C8	H26	1.093760
C8	H25	1.093574
C8	C12	1.520814
C9	H27	1.093824
C9	C13	1.520663
C9	H48	1.093957
C10	C14	1.422075
C11	H28	1.089618
C11	H29	1.091368
C11	H30	1.089446
C12	H31	1.090175
C12	H32	1.091122
C12	H33	1.090196
C13	H34	1.091424
C13	H36	1.090448
C13	H35	1.090179
C14	H47	1.073829
C14	C15	1.355846
C16	C17	1.490636
C17	C18	1.397258
C17	C19	1.398094
C18	C20	1.392341
C19	C21	1.392009
C20	C22	1.385545
C20	H38	1.080504
C21	H39	1.080548
C21	C22	1.386029
C22	H40	1.081994
C23	H41	1.091954
C23	H42	1.086992
C23	H43	1.091871
C24	H44	1.087059
C24	H46	1.091864
C24	H45	1.092040

Solvation input


CPCM Dielectric	-0.04265798Eh
Parameters:
Epsilon	78.3550
Refrac	1.3328
Epsilon function type	CPCM
Radii (Å):
O	1.5200
N	1.8900
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-1110.84861529	Eh
Nuclear Repulsion	2098.72945508	Eh
Electronic Energy	-3209.57807037	Eh
One Electron Energy	-5683.22529664	Eh
Two Electron Energy	2473.64722626	Eh
Potential Energy	-2216.85862203	Eh
Kinetic Energy	1106.01000673	Eh
Virial Ratio	2.00437483
Dispersion correction	-0.022225400	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	23.78099	-26.13256	-2.35156
y	2.14995	-2.42340	-0.27345
z	-3.45111	3.83056	0.37945
μ [Debye]			6.09427

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1110.84861529	Eh
Final Single Point Energy	-1110.87084069
CPCM Dielectric	-0.04265798	Eh
Nuclear Repulsion	2098.72945508	Eh
Dispersion correction	-0.022225400	Eh

Report data

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