isoxaben_CONF10_octanol

Title:	isoxaben_CONF10_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/371515
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_CONF10_octanol
O	1.153380	1.839837	1.672314
O	-3.155612	0.680815	2.142478
O	-2.560101	-2.137198	1.300902
O	-1.715771	1.877049	-0.838705
N	2.342491	1.603783	1.025258
N	-0.948874	1.006504	1.945503
C	3.242399	-0.049830	-0.550945
C	3.527412	-1.500814	-0.112541
C	2.704352	-0.089543	-1.997000
C	2.167206	0.519563	0.328716
C	4.518457	0.786659	-0.481490
C	4.007032	-1.674537	1.320314
C	2.314276	1.256640	-2.588255
C	0.860438	-0.006921	0.509611
C	0.283224	0.881252	1.355540
C	-2.146758	0.532547	1.486521
C	-2.142686	-0.161137	0.167700
C	-2.386096	-1.534009	0.115650
C	-1.933381	0.563617	-1.005914
C	-2.400129	-2.189722	-1.113599
C	-1.949301	-0.084944	-2.237445
C	-2.180652	-1.451829	-2.265787
C	-2.817392	-3.529049	1.330278
C	-1.501379	2.685531	-1.981215
H	2.622666	-2.097903	-0.261739
H	4.274271	-1.913224	-0.797759
H	3.470553	-0.554347	-2.624911
H	5.277445	0.353487	-1.136099
H	4.933691	0.825808	0.525305
H	4.357933	1.816857	-0.798471
H	4.962600	-1.181430	1.501435
H	3.290057	-1.283472	2.044701
H	4.145649	-2.732933	1.545908
H	3.168100	1.927265	-2.689076
H	1.891400	1.123526	-3.585150
H	1.562624	1.767031	-1.982860
H	-0.989291	1.549433	2.802144
H	-2.574124	-3.253958	-1.186876
H	-1.789699	0.449231	-3.163303
H	-2.191519	-1.960496	-3.221130
H	-2.944501	-3.793464	2.377648
H	-1.984970	-4.106903	0.921487
H	-3.732809	-3.785989	0.791746
H	-0.622247	2.370176	-2.547427
H	-2.371357	2.691033	-2.642412
H	-1.335117	3.695418	-1.613354
H	0.446730	-0.903367	0.083735
H	1.839020	-0.758700	-2.032670

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	1.374186
O1	C15	1.332817
O2	C16	1.212456
O3	C23	1.415737
O3	C18	1.341245
O4	C24	1.415958
O4	C19	1.341796
N5	C10	1.300549
N6	H37	1.015007
N6	C15	1.371791
N6	C16	1.367562
C7	C9	1.543420
C7	C8	1.542331
C7	C11	1.527371
C7	C10	1.501350
C8	H25	1.094231
C8	C12	1.520950
C8	H26	1.094260
C9	H48	1.094460
C9	H27	1.094248
C9	C13	1.521167
C10	C14	1.420405
C11	H30	1.089749
C11	H29	1.089765
C11	H28	1.091885
C12	H31	1.090445
C12	H33	1.091013
C12	H32	1.091660
C13	H34	1.090375
C13	H36	1.091780
C13	H35	1.091028
C14	H47	1.075240
C14	C15	1.355590
C16	C17	1.490135
C17	C18	1.395255
C17	C19	1.395151
C18	C20	1.393273
C19	C21	1.391960
C20	H38	1.080852
C20	C22	1.385710
C21	H39	1.080754
C21	C22	1.386615
C22	H40	1.082377
C23	H42	1.092681
C23	H43	1.092714
C23	H41	1.087684
C24	H46	1.087583
C24	H44	1.092208
C24	H45	1.092737

Solvation input


CPCM Dielectric	-0.03601893Eh
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	-1110.85061132	Eh
Nuclear Repulsion	2236.53137391	Eh
Electronic Energy	-3347.38198523	Eh
One Electron Energy	-5957.67592426	Eh
Two Electron Energy	2610.29393903	Eh
Potential Energy	-2216.87916269	Eh
Kinetic Energy	1106.02855137	Eh
Virial Ratio	2.00435980
Dispersion correction	-0.026789772	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	24.36966	-23.79156	0.57810
y	-9.26078	7.39384	-1.86694
z	-16.48092	14.19509	-2.28583
μ [Debye]			7.64431

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1110.85061132	Eh
Final Single Point Energy	-1110.87740109
CPCM Dielectric	-0.03601893	Eh
Nuclear Repulsion	2236.53137391	Eh
Dispersion correction	-0.026789772	Eh

Report data

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