isoxaben_CONF70_water

Title:	isoxaben_CONF70_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/371435
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_CONF70_water
O	0.790529	2.420261	0.575771
O	-3.144274	0.937092	2.070277
O	-2.279375	-1.902164	2.115241
O	-1.882847	1.273993	-1.235719
N	1.971215	2.106024	-0.048813
N	-1.011347	1.452700	1.615280
C	3.213229	0.096787	-0.699603
C	2.943354	0.024037	-2.219609
C	4.521540	0.881882	-0.493904
C	2.056660	0.804838	-0.042048
C	3.354999	-1.313768	-0.127000
C	1.635852	-0.633513	-2.634757
C	4.992269	1.015819	0.946680
C	0.938608	0.223706	0.612716
C	0.187116	1.293691	0.960663
C	-2.141010	0.714567	1.419029
C	-2.087753	-0.361849	0.390994
C	-2.207572	-1.694559	0.788438
C	-1.990785	-0.038076	-0.963205
C	-2.216253	-2.706690	-0.167685
C	-2.006017	-1.044430	-1.924405
C	-2.116355	-2.361237	-1.506326
C	-2.400587	-3.233340	2.589054
C	-1.771446	1.686220	-2.588414
H	2.975206	1.039686	-2.624480
H	3.780720	-0.513397	-2.674860
H	5.297446	0.377338	-1.077115
H	4.224659	-1.803996	-0.568487
H	2.486169	-1.936948	-0.338842
H	3.491236	-1.306714	0.954746
H	0.770300	-0.109270	-2.228335
H	1.536934	-0.622925	-3.720980
H	1.571008	-1.674585	-2.315281
H	4.235983	1.473518	1.585669
H	5.257067	0.052974	1.384036
H	5.881327	1.645592	0.996170
H	-1.103205	2.263337	2.218913
H	-2.297482	-3.747829	0.109954
H	-1.931930	-0.821699	-2.979161
H	-2.125206	-3.146825	-2.250378
H	-2.457002	-3.167657	3.672631
H	-1.534502	-3.840763	2.317738
H	-3.307899	-3.714219	2.217605
H	-0.885635	1.267089	-3.069820
H	-2.657790	1.416461	-3.166502
H	-1.680736	2.769206	-2.569252
H	0.740992	-0.817165	0.798933
H	4.414471	1.875784	-0.934680

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	1.372177
O1	C15	1.334694
O2	C16	1.216626
O3	C18	1.344865
O3	C23	1.418175
O4	C19	1.344410
O4	C24	1.418494
N5	C10	1.304006
N6	H37	1.014861
N6	C15	1.374817
N6	C16	1.363632
C7	C10	1.507105
C7	C9	1.539599
C7	C8	1.545491
C7	C11	1.528934
C8	H26	1.094199
C8	C12	1.521276
C8	H25	1.093836
C9	H48	1.092515
C9	H27	1.093951
C9	C13	1.521449
C10	C14	1.420025
C11	H30	1.090314
C11	H29	1.089998
C11	H28	1.091578
C12	H33	1.090917
C12	H31	1.090500
C12	H32	1.090769
C13	H34	1.090763
C13	H36	1.090636
C13	H35	1.090169
C14	H47	1.075705
C14	C15	1.353024
C16	C17	1.489417
C17	C19	1.395739
C17	C18	1.395863
C18	C20	1.392356
C19	C21	1.391720
C20	C22	1.386101
C20	H38	1.080579
C21	C22	1.385982
C21	H39	1.080559
C22	H40	1.082054
C23	H42	1.092098
C23	H41	1.087031
C23	H43	1.091986
C24	H46	1.086947
C24	H44	1.091826
C24	H45	1.092045

Solvation input


CPCM Dielectric	-0.04354998Eh
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	-1110.84229851	Eh
Nuclear Repulsion	2240.96844395	Eh
Electronic Energy	-3351.81074246	Eh
One Electron Energy	-5966.85779306	Eh
Two Electron Energy	2615.04705060	Eh
Potential Energy	-2216.85851074	Eh
Kinetic Energy	1106.01621223	Eh
Virial Ratio	2.00436349
Dispersion correction	-0.027443869	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	25.28014	-24.16705	1.11309
y	-12.21336	9.72412	-2.48924
z	-13.04725	11.55968	-1.48757
μ [Debye]			7.89521

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1110.84229851	Eh
Final Single Point Energy	-1110.86974238
CPCM Dielectric	-0.04354998	Eh
Nuclear Repulsion	2240.96844395	Eh
Dispersion correction	-0.027443869	Eh

Report data

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