isoxaben_CONF76_octanol

Title:	isoxaben_CONF76_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/371476
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_octanol
O	0.860781	2.165852	0.945352
O	-3.084776	0.597129	2.271947
O	-2.492178	-2.163383	1.349646
O	-1.735422	1.884916	-0.764836
N	2.003773	1.909759	0.236116
N	-0.917946	1.080756	1.942052
C	3.217657	-0.048361	-0.614519
C	4.027348	-0.855187	0.423471
C	2.650827	-1.045663	-1.644432
C	2.073838	0.616965	0.096000
C	4.114012	0.976160	-1.307065
C	4.603975	-0.058707	1.583953
C	1.813846	-0.435380	-2.758465
C	0.978274	-0.022315	0.737815
C	0.261867	1.008289	1.236276
C	-2.105332	0.523840	1.559812
C	-2.127917	-0.163736	0.234631
C	-2.371900	-1.536849	0.169766
C	-1.955030	0.572629	-0.938530
C	-2.435725	-2.173314	-1.068027
C	-2.017272	-0.057043	-2.178197
C	-2.258405	-1.421161	-2.218443
C	-2.717561	-3.560790	1.362613
C	-1.298671	2.661146	-1.865357
H	3.391871	-1.653159	0.820158
H	4.840006	-1.356082	-0.111509
H	3.495247	-1.588322	-2.080089
H	3.569222	1.575803	-2.036199
H	4.917383	0.460685	-1.837429
H	4.575082	1.670515	-0.605324
H	3.826732	0.416060	2.185091
H	5.165378	-0.716892	2.248644
H	5.290391	0.721493	1.253058
H	1.383725	-1.219926	-3.383144
H	0.982070	0.156588	-2.371195
H	2.402657	0.209116	-3.411903
H	-0.935019	1.648890	2.782225
H	-2.615254	-3.235933	-1.149852
H	-1.887606	0.492322	-3.099961
H	-2.310742	-1.915988	-3.179700
H	-3.653429	-3.828033	0.865758
H	-2.785271	-3.849125	2.409166
H	-1.894805	-4.111534	0.900080
H	-0.382141	2.260486	-2.305411
H	-2.065030	2.740933	-2.639760
H	-1.094858	3.655796	-1.475912
H	0.767220	-1.075098	0.817176
H	2.054728	-1.796251	-1.117021

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	1.369317
O1	C15	1.335398
O2	C16	1.213185
O3	C23	1.415525
O3	C18	1.341316
O4	C24	1.415779
O4	C19	1.341825
N5	C10	1.302251
N6	H37	1.014376
N6	C15	1.376710
N6	C16	1.366070
C7	C8	1.544018
C7	C9	1.541632
C7	C11	1.527323
C7	C10	1.501938
C8	C12	1.521051
C8	H25	1.094509
C8	H26	1.094309
C9	H48	1.094020
C9	H27	1.094222
C9	C13	1.521201
C10	C14	1.421572
C11	H30	1.089566
C11	H28	1.089956
C11	H29	1.091973
C12	H32	1.090961
C12	H33	1.090583
C12	H31	1.091273
C13	H34	1.091210
C13	H36	1.090438
C13	H35	1.091905
C14	H47	1.076659
C14	C15	1.350499
C16	C17	1.493109
C17	C18	1.396128
C17	C19	1.395862
C18	C20	1.393303
C19	C21	1.391810
C20	H38	1.080780
C20	C22	1.385869
C21	H39	1.080863
C21	C22	1.385851
C22	H40	1.082408
C23	H43	1.092787
C23	H41	1.092764
C23	H42	1.087656
C24	H46	1.087445
C24	H44	1.092796
C24	H45	1.092416

Solvation input


CPCM Dielectric	-0.03679453Eh
Parameters:
Epsilon	9.8629
Refrac	1.4295
Epsilon function type	CPCM
Radii (Å):
O	1.6280
N	1.8900
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-1110.84935340	Eh
Nuclear Repulsion	2250.54885120	Eh
Electronic Energy	-3361.39820459	Eh
One Electron Energy	-5985.96320133	Eh
Two Electron Energy	2624.56499674	Eh
Potential Energy	-2216.87955269	Eh
Kinetic Energy	1106.03019930	Eh
Virial Ratio	2.00435716
Dispersion correction	-0.027801937	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	25.76995	-24.56851	1.20144
y	-10.38793	8.34375	-2.04417
z	-14.64108	12.99518	-1.64590
μ [Debye]			7.33655

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1110.8493534	Eh
Final Single Point Energy	-1110.87715533
CPCM Dielectric	-0.03679453	Eh
Nuclear Repulsion	2250.5488512	Eh
Dispersion correction	-0.027801937	Eh

Report data

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