isoxaben_CONF76_water

Title:	isoxaben_CONF76_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/371434
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_CONF76_water
O	0.854154	2.196382	0.944287
O	-3.092642	0.608248	2.255910
O	-2.475827	-2.153505	1.380300
O	-1.716702	1.872645	-0.787708
N	1.997270	1.936788	0.231045
N	-0.925168	1.104060	1.945654
C	3.193212	-0.038479	-0.620452
C	3.968443	-0.899184	0.400126
C	2.592991	-0.988302	-1.677011
C	2.066746	0.642991	0.099356
C	4.130092	0.968401	-1.285340
C	4.551390	-0.151375	1.589796
C	1.779926	-0.315365	-2.773520
C	0.974386	0.006119	0.747970
C	0.257348	1.036494	1.242237
C	-2.101727	0.536130	1.553771
C	-2.104908	-0.166789	0.238450
C	-2.333161	-1.543311	0.190418
C	-1.918939	0.552792	-0.943081
C	-2.361175	-2.201286	-1.036771
C	-1.949151	-0.096986	-2.172878
C	-2.168478	-1.465331	-2.195420
C	-2.679859	-3.556702	1.403389
C	-1.310783	2.638793	-1.909706
H	3.306703	-1.690445	0.765721
H	4.772983	-1.405246	-0.141614
H	3.418605	-1.548369	-2.125930
H	3.613189	1.596658	-2.010595
H	4.919989	0.433042	-1.815852
H	4.607920	1.633111	-0.565974
H	3.778197	0.330592	2.190152
H	5.081790	-0.843098	2.245475
H	5.265046	0.615957	1.288352
H	1.302516	-1.064287	-3.406974
H	0.985791	0.315141	-2.367650
H	2.397810	0.308555	-3.420296
H	-0.952763	1.689960	2.773575
H	-2.524478	-3.267293	-1.104087
H	-1.807515	0.439299	-3.100294
H	-2.192113	-1.976340	-3.148927
H	-3.599499	-3.841370	0.887415
H	-2.765570	-3.835227	2.450677
H	-1.838784	-4.096459	0.962943
H	-0.400475	2.239638	-2.362766
H	-2.095450	2.695295	-2.667271
H	-1.109841	3.640927	-1.539127
H	0.766288	-1.046981	0.830040
H	1.968907	-1.729263	-1.168716

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	1.372158
O1	C15	1.338018
O2	C16	1.216599
O3	C23	1.418141
O3	C18	1.344808
O4	C24	1.417968
O4	C19	1.344267
N5	C10	1.302336
N6	H37	1.014640
N6	C15	1.377572
N6	C16	1.363968
C7	C8	1.543819
C7	C9	1.542318
C7	C11	1.527622
C7	C10	1.500483
C8	C12	1.521302
C8	H25	1.094374
C8	H26	1.094014
C9	H48	1.094015
C9	H27	1.094003
C9	C13	1.521923
C10	C14	1.421111
C11	H30	1.089792
C11	H28	1.089904
C11	H29	1.091783
C12	H32	1.090743
C12	H33	1.090400
C12	H31	1.091122
C13	H34	1.090903
C13	H35	1.092208
C13	H36	1.090585
C14	H47	1.076596
C14	C15	1.349117
C16	C17	1.491367
C17	C18	1.396144
C17	C19	1.395850
C18	C20	1.392734
C19	C21	1.391231
C20	H38	1.080542
C20	C22	1.386084
C21	H39	1.080631
C21	C22	1.385994
C22	H40	1.082065
C23	H43	1.092125
C23	H42	1.087076
C23	H41	1.092247
C24	H46	1.087189
C24	H44	1.092359
C24	H45	1.092154

Solvation input


CPCM Dielectric	-0.04519764Eh
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	-1110.84367368	Eh
Nuclear Repulsion	2255.48158633	Eh
Electronic Energy	-3366.32526001	Eh
One Electron Energy	-5995.91668414	Eh
Two Electron Energy	2629.59142413	Eh
Potential Energy	-2216.86006918	Eh
Kinetic Energy	1106.01639550	Eh
Virial Ratio	2.00436456
Dispersion correction	-0.028069703	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	25.53242	-24.19115	1.34128
y	-10.51938	8.32395	-2.19543
z	-14.68730	12.89153	-1.79577
μ [Debye]			7.97481

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1110.84367368	Eh
Final Single Point Energy	-1110.87174338
CPCM Dielectric	-0.04519764	Eh
Nuclear Repulsion	2255.48158633	Eh
Dispersion correction	-0.028069703	Eh

Report data

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