isoxaben_CONF127_water

Title:	isoxaben_CONF127_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/371462
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_CONF127_water
O	1.149329	1.778075	0.927179
O	-0.547782	-1.241664	-1.136374
O	-2.539813	-2.835778	0.105514
O	-2.705332	1.739594	-0.751087
N	2.519175	1.902475	0.849600
N	-0.554209	0.318452	0.496048
C	4.422312	0.514447	0.155008
C	4.872870	-0.552130	1.176754
C	4.628679	-0.076180	-1.253966
C	2.958884	0.778503	0.363565
C	5.252124	1.786058	0.318857
C	4.697786	-0.185138	2.641924
C	4.158069	0.792025	-2.410426
C	1.893835	-0.127517	0.105255
C	0.794966	0.570068	0.479844
C	-1.174644	-0.531306	-0.373322
C	-2.662446	-0.544507	-0.299293
C	-3.323203	-1.763676	-0.092339
C	-3.410849	0.621127	-0.511358
C	-4.714427	-1.809669	-0.070326
C	-4.802433	0.575033	-0.493607
C	-5.428231	-0.639781	-0.271112
C	-3.148512	-4.104218	0.282176
C	-3.398547	2.970748	-0.883146
H	4.331170	-1.480576	0.973289
H	5.927124	-0.767689	0.979380
H	5.695973	-0.286651	-1.367931
H	6.307477	1.551171	0.168337
H	5.152007	2.228338	1.309217
H	4.977243	2.552897	-0.405145
H	5.263389	0.705322	2.917247
H	3.652345	-0.008227	2.898916
H	5.050914	-0.998464	3.276919
H	4.319052	0.277065	-3.358222
H	3.092498	1.018846	-2.345570
H	4.696568	1.738562	-2.463554
H	-1.124535	0.916615	1.080209
H	-5.246045	-2.734611	0.100264
H	-5.398851	1.461206	-0.656052
H	-6.509446	-0.677697	-0.256525
H	-3.756772	-4.385055	-0.580210
H	-3.763544	-4.138905	1.183624
H	-2.335696	-4.818693	0.384781
H	-2.636668	3.734968	-1.013132
H	-4.054853	2.975395	-1.755507
H	-3.982811	3.202996	0.009545
H	1.963216	-1.128930	-0.278523
H	4.125068	-1.045569	-1.306525

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	1.377669
O1	C15	1.336025
O2	C16	1.216476
O3	C23	1.417979
O3	C18	1.342478
O4	C19	1.343947
O4	C24	1.419058
N5	C10	1.301110
N6	C16	1.364856
N6	H37	1.012084
N6	C15	1.372533
C7	C10	1.501614
C7	C11	1.527229
C7	C9	1.541634
C7	C8	1.544200
C8	H25	1.094006
C8	H26	1.094017
C8	C12	1.520546
C9	H48	1.093664
C9	H27	1.093802
C9	C13	1.520741
C10	C14	1.421944
C11	H28	1.091603
C11	H29	1.089242
C11	H30	1.089853
C12	H32	1.091004
C12	H33	1.090604
C12	H31	1.090242
C13	H34	1.090604
C13	H35	1.091373
C13	H36	1.090292
C14	H47	1.074675
C14	C15	1.354420
C16	C17	1.489701
C17	C18	1.402071
C17	C19	1.401350
C18	C20	1.392158
C19	C21	1.392460
C20	H38	1.080387
C20	C22	1.385088
C21	H39	1.080465
C21	C22	1.384522
C22	H40	1.081978
C23	H43	1.087047
C23	H42	1.091822
C23	H41	1.092044
C24	H44	1.086917
C24	H45	1.091684
C24	H46	1.091879

Solvation input


CPCM Dielectric	-0.04373249Eh
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	-1110.84682610	Eh
Nuclear Repulsion	2098.85662508	Eh
Electronic Energy	-3209.70345117	Eh
One Electron Energy	-5683.62334489	Eh
Two Electron Energy	2473.91989372	Eh
Potential Energy	-2216.84694217	Eh
Kinetic Energy	1106.00011607	Eh
Virial Ratio	2.00438220
Dispersion correction	-0.022248352	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	24.19089	-26.58278	-2.39190
y	-0.18621	-0.20283	-0.38905
z	0.13066	0.55257	0.68323
μ [Debye]			6.39975

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1110.8468261	Eh
Final Single Point Energy	-1110.86907445
CPCM Dielectric	-0.04373249	Eh
Nuclear Repulsion	2098.85662508	Eh
Dispersion correction	-0.022248352	Eh

Report data

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