isoxaben_CONF177_octanol

Title:	isoxaben_CONF177_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/371498
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_CONF177_octanol
O	1.322556	0.472595	1.851741
O	-0.808659	-0.595838	-1.483617
O	-2.400818	-2.078265	1.389412
O	-3.042366	1.286069	-1.737227
N	2.689921	0.561235	1.726251
N	-0.576424	0.113805	0.650837
C	4.360552	0.378380	-0.063390
C	4.603765	-0.989852	-0.739855
C	4.466149	1.510245	-1.105469
C	2.953269	0.355980	0.469201
C	5.365329	0.594538	1.068060
C	5.991405	-1.200213	-1.329467
C	4.132644	2.901888	-0.588092
C	1.765555	0.129799	-0.280400
C	0.789345	0.218802	0.657754
C	-1.310829	-0.317818	-0.415529
C	-2.779972	-0.397107	-0.164715
C	-3.302929	-1.324787	0.740235
C	-3.639161	0.419018	-0.907232
C	-4.681376	-1.433927	0.909373
C	-5.017511	0.315787	-0.738021
C	-5.511662	-0.610990	0.166137
C	-2.856785	-3.027086	2.337019
C	-3.845623	2.143826	-2.526067
H	4.410653	-1.776663	-0.004292
H	3.863134	-1.128357	-1.532723
H	5.484624	1.516576	-1.501379
H	6.370744	0.717260	0.664455
H	5.384950	-0.254077	1.753743
H	5.144039	1.483488	1.657519
H	6.224487	-0.480266	-2.114532
H	6.777260	-1.139399	-0.575948
H	6.055292	-2.192978	-1.777507
H	4.224618	3.634883	-1.390906
H	3.111427	2.968258	-0.208510
H	4.804425	3.216446	0.211476
H	-1.057680	0.330184	1.514703
H	-5.113551	-2.145603	1.598363
H	-5.704340	0.939750	-1.292077
H	-6.582951	-0.694781	0.296187
H	-3.481607	-3.795885	1.876483
H	-3.409576	-2.555732	3.153111
H	-1.967154	-3.500274	2.746461
H	-4.498577	1.584804	-3.200851
H	-4.452006	2.814561	-1.912383
H	-3.159207	2.741396	-3.121663
H	1.674962	-0.053803	-1.334646
H	3.813947	1.276045	-1.952665

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	1.375969
O1	C15	1.332040
O2	C16	1.212552
O3	C23	1.416378
O3	C18	1.342745
O4	C24	1.415358
O4	C19	1.340460
N5	C10	1.300637
N6	C16	1.364839
N6	H37	1.012271
N6	C15	1.369816
C7	C11	1.528555
C7	C9	1.542141
C7	C8	1.545580
C7	C10	1.504859
C8	H25	1.094265
C8	C12	1.522314
C8	H26	1.093781
C9	H27	1.092738
C9	C13	1.521701
C9	H48	1.094513
C10	C14	1.422577
C11	H30	1.089341
C11	H28	1.090329
C11	H29	1.091189
C12	H31	1.090403
C12	H33	1.091056
C12	H32	1.090439
C13	H35	1.091500
C13	H34	1.090986
C13	H36	1.090663
C14	H47	1.073942
C14	C15	1.356849
C16	C17	1.492506
C17	C18	1.397501
C17	C19	1.398427
C18	C20	1.393067
C19	C21	1.392529
C20	C22	1.385280
C20	H38	1.080724
C21	H39	1.080760
C21	C22	1.385858
C22	H40	1.082402
C23	H42	1.092593
C23	H43	1.087655
C23	H41	1.092496
C24	H46	1.087654
C24	H45	1.092792
C24	H44	1.092789

Solvation input


CPCM Dielectric	-0.03511958Eh
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	-1110.85404596	Eh
Nuclear Repulsion	2085.26792066	Eh
Electronic Energy	-3196.12196662	Eh
One Electron Energy	-5656.10424608	Eh
Two Electron Energy	2459.98227946	Eh
Potential Energy	-2216.86555548	Eh
Kinetic Energy	1106.01150951	Eh
Virial Ratio	2.00437838
Dispersion correction	-0.021937667	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	26.35601	-28.64290	-2.28689
y	3.66405	-3.62621	0.03784
z	-5.82959	6.09301	0.26342
μ [Debye]			5.85204

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1110.85404596	Eh
Final Single Point Energy	-1110.87598363
CPCM Dielectric	-0.03511958	Eh
Nuclear Repulsion	2085.26792066	Eh
Dispersion correction	-0.021937667	Eh

Report data

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