isoxaben_CONF54_water

Title:	isoxaben_CONF54_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/371440
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_CONF54_water
O	1.140212	0.762874	2.244590
O	-3.260648	1.406590	1.687508
O	-1.400584	-1.612491	1.424012
O	-2.997186	1.827145	-1.241074
N	2.323920	0.391801	1.649635
N	-1.021386	1.339797	1.748805
C	3.125038	-0.059012	-0.641365
C	4.516177	-0.247671	-0.015498
C	2.644325	-1.387972	-1.267042
C	2.094711	0.362806	0.368093
C	3.174832	0.991226	-1.755718
C	5.242276	1.026051	0.396553
C	2.550727	-2.569188	-0.315142
C	0.757167	0.741633	0.075687
C	0.219811	0.961972	1.297055
C	-2.224642	0.980744	1.213778
C	-2.199578	0.064959	0.039904
C	-1.781665	-1.259134	0.184484
C	-2.628381	0.534808	-1.202302
C	-1.772124	-2.112142	-0.914462
C	-2.619637	-0.313317	-2.307051
C	-2.190477	-1.620507	-2.141574
C	-1.005667	-2.954566	1.657050
C	-3.442534	2.369583	-2.473396
H	4.445911	-0.913840	0.846509
H	5.129990	-0.776106	-0.751460
H	1.666663	-1.222379	-1.729849
H	3.955551	0.736029	-2.474709
H	3.383836	1.990575	-1.373975
H	2.230571	1.037268	-2.300354
H	6.183786	0.777288	0.888096
H	5.486266	1.654296	-0.460255
H	4.661903	1.627924	1.095553
H	1.892882	-2.362219	0.530756
H	2.145523	-3.439175	-0.833203
H	3.523215	-2.856367	0.084963
H	-1.055140	1.869854	2.613676
H	-1.452618	-3.141026	-0.830606
H	-2.935688	0.025162	-3.283305
H	-2.183589	-2.280611	-2.998826
H	-0.745048	-3.017139	2.710507
H	-0.133944	-3.232909	1.061969
H	-1.818528	-3.654156	1.451524
H	-4.328947	1.852398	-2.846517
H	-3.699664	3.406912	-2.274608
H	-2.661142	2.339803	-3.235644
H	0.292919	0.836052	-0.890149
H	3.328920	-1.632410	-2.084601

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	1.375802
O1	C15	1.335889
O2	C16	1.216172
O3	C18	1.344066
O3	C23	1.418249
O4	C19	1.344491
O4	C24	1.418165
N5	C10	1.302201
N6	H37	1.014939
N6	C15	1.373827
N6	C16	1.364917
C7	C10	1.502834
C7	C8	1.537065
C7	C9	1.545539
C7	C11	1.532078
C8	H25	1.091684
C8	H26	1.094372
C8	C12	1.522949
C9	H48	1.093994
C9	H27	1.094273
C9	C13	1.519916
C10	C14	1.420576
C11	H29	1.090004
C11	H30	1.091044
C11	H28	1.091602
C12	H33	1.089810
C12	H31	1.090843
C12	H32	1.090111
C13	H36	1.090087
C13	H34	1.091393
C13	H35	1.090621
C14	H47	1.075770
C14	C15	1.352420
C16	C17	1.489050
C17	C19	1.395602
C17	C18	1.395986
C18	C20	1.391185
C19	C21	1.392790
C20	H38	1.080610
C20	C22	1.386553
C21	H39	1.080522
C21	C22	1.385751
C22	H40	1.081973
C23	H41	1.087019
C23	H42	1.091557
C23	H43	1.091975
C24	H46	1.092008
C24	H45	1.087053
C24	H44	1.091983

Solvation input


CPCM Dielectric	-0.04355640Eh
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	-1110.84234259	Eh
Nuclear Repulsion	2235.44087602	Eh
Electronic Energy	-3346.28321861	Eh
One Electron Energy	-5955.73506593	Eh
Two Electron Energy	2609.45184732	Eh
Potential Energy	-2216.86402975	Eh
Kinetic Energy	1106.02168716	Eh
Virial Ratio	2.00435855
Dispersion correction	-0.026928455	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	25.87108	-25.15079	0.72029
y	-9.55364	8.33782	-1.21581
z	-16.11995	13.25325	-2.86670
μ [Debye]			8.12381

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1110.84234259	Eh
Final Single Point Energy	-1110.86927104
CPCM Dielectric	-0.0435564	Eh
Nuclear Repulsion	2235.44087602	Eh
Dispersion correction	-0.026928455	Eh

Report data

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