isoxaben_CONF135_water

Title:	isoxaben_CONF135_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/371460
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_CONF135_water
O	0.470048	-0.382286	0.410591
O	-2.935631	1.521910	1.817055
O	-2.912318	-1.330302	2.455702
O	-1.692340	0.803608	-1.476533
N	1.696358	-0.618950	-0.177777
N	-0.767533	1.390118	1.292308
C	3.693525	0.682215	-0.775342
C	3.676747	1.816416	-1.820146
C	4.636894	1.111996	0.368046
C	2.311020	0.528055	-0.211272
C	4.191180	-0.611572	-1.416605
C	2.717609	1.627786	-2.985678
C	4.779042	0.120743	1.512850
C	1.504234	1.560885	0.334703
C	0.367512	0.913737	0.685639
C	-2.051022	0.925144	1.231229
C	-2.324014	-0.312728	0.452941
C	-2.799964	-1.443048	1.120964
C	-2.154250	-0.336285	-0.932394
C	-3.094080	-2.600549	0.404993
C	-2.453627	-1.487472	-1.654007
C	-2.917397	-2.599834	-0.969180
C	-3.331029	-2.460412	3.203264
C	-1.325454	0.802920	-2.846822
H	3.444348	2.758392	-1.314476
H	4.696377	1.924041	-2.201778
H	5.620342	1.302357	-0.072250
H	3.566713	-0.926640	-2.251841
H	4.228871	-1.441123	-0.712021
H	5.201897	-0.458938	-1.799643
H	2.945912	0.736822	-3.570981
H	1.679805	1.550463	-2.655330
H	2.776358	2.480705	-3.662837
H	5.199451	-0.830639	1.186707
H	5.447488	0.520938	2.276351
H	3.823747	-0.086215	1.998502
H	-0.657708	2.293043	1.740184
H	-3.452481	-3.493187	0.896837
H	-2.333788	-1.530669	-2.726994
H	-3.149668	-3.497741	-1.526194
H	-4.334598	-2.785339	2.920858
H	-3.344664	-2.147591	4.244140
H	-2.638038	-3.297347	3.094866
H	-0.554772	0.058150	-3.056239
H	-2.185002	0.624388	-3.496009
H	-0.929378	1.793034	-3.056909
H	1.725005	2.610541	0.427908
H	4.291737	2.071439	0.764304

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	1.380588
O1	C15	1.328849
O2	C16	1.217315
O3	C18	1.344195
O3	C23	1.418209
O4	C19	1.344918
O4	C24	1.418555
N5	C10	1.301749
N6	H37	1.013868
N6	C15	1.372339
N6	C16	1.366483
C7	C10	1.501086
C7	C11	1.527339
C7	C9	1.543371
C7	C8	1.542177
C8	H25	1.094089
C8	H26	1.094016
C8	C12	1.521181
C9	H48	1.093931
C9	H27	1.094197
C9	C13	1.520975
C10	C14	1.419764
C11	H30	1.091588
C11	H29	1.089043
C11	H28	1.089425
C12	H31	1.090192
C12	H33	1.090627
C12	H32	1.091854
C13	H35	1.090830
C13	H34	1.090065
C13	H36	1.091457
C14	H47	1.076664
C14	C15	1.354287
C16	C17	1.487476
C17	C19	1.395897
C17	C18	1.396570
C18	C20	1.392454
C19	C21	1.391252
C20	C22	1.385485
C20	H38	1.080354
C21	C22	1.386153
C21	H39	1.080522
C22	H40	1.081874
C23	H43	1.091992
C23	H42	1.086953
C23	H41	1.092008
C24	H46	1.086894
C24	H44	1.092011
C24	H45	1.091852

Solvation input


CPCM Dielectric	-0.04707015Eh
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	-1110.84322341	Eh
Nuclear Repulsion	2202.91777505	Eh
Electronic Energy	-3313.76099846	Eh
One Electron Energy	-5891.70096977	Eh
Two Electron Energy	2577.93997131	Eh
Potential Energy	-2216.86558616	Eh
Kinetic Energy	1106.02236275	Eh
Virial Ratio	2.00435874
Dispersion correction	-0.025357422	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	29.29290	-27.74285	1.55005
y	0.25011	-0.16266	0.08745
z	-11.90360	10.71997	-1.18364
μ [Debye]			4.96223

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1110.84322341	Eh
Final Single Point Energy	-1110.86858083
CPCM Dielectric	-0.04707015	Eh
Nuclear Repulsion	2202.91777505	Eh
Dispersion correction	-0.025357422	Eh

Report data

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