isoxaben_CONF85_octanol

Title:	isoxaben_CONF85_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/371473
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_CONF85_octanol
O	1.188489	1.360128	1.908370
O	-3.264402	1.585559	1.497365
O	-1.290109	-1.371412	1.787631
O	-3.250328	1.307394	-1.442250
N	2.372148	0.887488	1.397120
N	-1.027695	1.570502	1.431574
C	3.132634	-0.245916	-0.650584
C	3.299458	0.651769	-1.896352
C	4.482469	-0.399969	0.069649
C	2.088317	0.376593	0.234493
C	2.615075	-1.610196	-1.120668
C	3.822046	2.055780	-1.635052
C	4.543238	-1.455655	1.165765
C	0.708467	0.525280	-0.070615
C	0.210204	1.137856	1.030763
C	-2.251043	1.076348	1.067662
C	-2.268561	-0.083152	0.132910
C	-1.775271	-1.324883	0.537220
C	-2.812309	0.075575	-1.143603
C	-1.799128	-2.405015	-0.339740
C	-2.838026	-1.001998	-2.026299
C	-2.330096	-2.221190	-1.607283
C	-0.594269	-2.530529	2.207180
C	-3.838878	1.535854	-2.709455
H	3.974166	0.135916	-2.586625
H	2.336192	0.717621	-2.410999
H	5.229371	-0.645107	-0.692153
H	3.376130	-2.118466	-1.716370
H	1.727339	-1.504776	-1.746527
H	2.351195	-2.264555	-0.288887
H	4.838224	2.051946	-1.240317
H	3.840767	2.629273	-2.562543
H	3.194642	2.604066	-0.930263
H	4.401306	-2.464344	0.776584
H	5.521934	-1.435831	1.648032
H	3.797763	-1.290218	1.943721
H	-1.045622	2.300999	2.134487
H	-1.420019	-3.376289	-0.054806
H	-3.240135	-0.906553	-3.025021
H	-2.349344	-3.058737	-2.292773
H	0.260468	-2.745851	1.561292
H	-1.246040	-3.406354	2.247392
H	-0.230023	-2.322811	3.210759
H	-3.129732	1.373390	-3.524759
H	-4.719843	0.909664	-2.868247
H	-4.147393	2.578858	-2.718762
H	0.195374	0.230865	-0.968791
H	4.787563	0.561302	0.488383

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	1.373249
O1	C15	1.332907
O2	C16	1.212781
O3	C18	1.342041
O3	C23	1.415545
O4	C19	1.341055
O4	C24	1.415766
N5	C10	1.301259
N6	H37	1.013920
N6	C15	1.371213
N6	C16	1.368649
C7	C11	1.533006
C7	C9	1.537700
C7	C10	1.503821
C7	C8	1.544541
C8	H25	1.094446
C8	C12	1.520731
C8	H26	1.094111
C9	C13	1.523035
C9	H27	1.094668
C9	H48	1.091999
C10	C14	1.420980
C11	H30	1.090724
C11	H29	1.091278
C11	H28	1.091973
C12	H33	1.091321
C12	H32	1.090635
C12	H31	1.090160
C13	H35	1.091247
C13	H36	1.090100
C13	H34	1.090440
C14	H47	1.075483
C14	C15	1.355193
C16	C17	1.489466
C17	C19	1.396546
C17	C18	1.395958
C18	C20	1.391515
C19	C21	1.393190
C20	C22	1.386501
C20	H38	1.080872
C21	C22	1.385639
C21	H39	1.080855
C22	H40	1.082475
C23	H41	1.092753
C23	H42	1.092471
C23	H43	1.087655
C24	H44	1.092705
C24	H46	1.087716
C24	H45	1.092441

Solvation input


CPCM Dielectric	-0.03516229Eh
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	-1110.84866347	Eh
Nuclear Repulsion	2220.89834175	Eh
Electronic Energy	-3331.74700522	Eh
One Electron Energy	-5926.45154560	Eh
Two Electron Energy	2594.70454038	Eh
Potential Energy	-2216.87692637	Eh
Kinetic Energy	1106.02826290	Eh
Virial Ratio	2.00435830
Dispersion correction	-0.026138768	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	26.85211	-26.28647	0.56564
y	-10.60133	8.84999	-1.75134
z	-14.76892	12.37063	-2.39829
μ [Debye]			7.68403

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1110.84866347	Eh
Final Single Point Energy	-1110.87480224
CPCM Dielectric	-0.03516229	Eh
Nuclear Repulsion	2220.89834175	Eh
Dispersion correction	-0.026138768	Eh

Report data

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