isoxaben_CONF15_water

Title:	isoxaben_CONF15_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/371456
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_CONF15_water
O	1.222289	1.727498	1.813726
O	-3.151645	0.797375	2.089770
O	-2.631447	-2.070567	1.371707
O	-1.648637	1.835120	-0.916378
N	2.421772	1.490690	1.177294
N	-0.930724	1.015466	1.933316
C	3.260168	-0.021668	-0.568706
C	3.380409	-1.547486	-0.387631
C	2.784109	0.245126	-2.013750
C	2.205512	0.501183	0.361337
C	4.611980	0.645894	-0.323354
C	3.752234	-2.016447	1.010709
C	2.533437	1.703391	-2.367566
C	0.865105	0.037470	0.444966
C	0.308429	0.863789	1.363591
C	-2.134850	0.584469	1.457309
C	-2.145755	-0.152011	0.164729
C	-2.438218	-1.516209	0.162281
C	-1.914872	0.522819	-1.033817
C	-2.481140	-2.214894	-1.041546
C	-1.960402	-0.168163	-2.240704
C	-2.241125	-1.525972	-2.219848
C	-2.915827	-3.458242	1.445836
C	-1.345039	2.570375	-2.091840
H	2.436415	-2.014810	-0.682464
H	4.127575	-1.904774	-1.102085
H	3.535479	-0.171056	-2.691287
H	5.345333	0.249464	-1.028000
H	4.986518	0.458427	0.682875
H	4.575889	1.726516	-0.456881
H	3.030876	-1.684836	1.759671
H	3.775639	-3.105959	1.048463
H	4.736479	-1.663547	1.319477
H	3.436400	2.309003	-2.284001
H	2.183762	1.786368	-3.396957
H	1.769972	2.155348	-1.731527
H	-0.968505	1.582579	2.773498
H	-2.692117	-3.274184	-1.075598
H	-1.785316	0.327110	-3.184949
H	-2.272823	-2.067179	-3.156239
H	-3.041217	-3.688011	2.500929
H	-2.097025	-4.061559	1.048398
H	-3.838093	-3.711629	0.918822
H	-0.477756	2.159785	-2.612560
H	-2.194223	2.602956	-2.777451
H	-1.114715	3.582079	-1.768329
H	0.425042	-0.783461	-0.092300
H	1.867566	-0.326260	-2.189962

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	1.378363
O1	C15	1.335573
O2	C16	1.216227
O3	C23	1.418453
O3	C18	1.344381
O4	C24	1.419325
O4	C19	1.344175
N5	C10	1.300645
N6	H37	1.014372
N6	C15	1.372258
N6	C16	1.364647
C7	C9	1.544656
C7	C8	1.541222
C7	C11	1.527492
C7	C10	1.500217
C8	C12	1.521030
C8	H26	1.093781
C8	H25	1.093820
C9	C13	1.521367
C9	H48	1.094342
C9	H27	1.093993
C10	C14	1.420815
C11	H30	1.089438
C11	H29	1.089917
C11	H28	1.091554
C12	H33	1.090236
C12	H32	1.090417
C12	H31	1.091452
C13	H34	1.090455
C13	H36	1.091645
C13	H35	1.090323
C14	H47	1.075285
C14	C15	1.355199
C16	C17	1.487711
C17	C18	1.395198
C17	C19	1.394710
C18	C20	1.392553
C19	C21	1.391440
C20	H38	1.080632
C20	C22	1.385863
C21	H39	1.080532
C21	C22	1.386682
C22	H40	1.082006
C23	H42	1.091964
C23	H41	1.087078
C23	H43	1.092027
C24	H46	1.086855
C24	H44	1.091748
C24	H45	1.091896

Solvation input


CPCM Dielectric	-0.04368630Eh
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	-1110.84494605	Eh
Nuclear Repulsion	2233.59911013	Eh
Electronic Energy	-3344.44405618	Eh
One Electron Energy	-5951.81234095	Eh
Two Electron Energy	2607.36828477	Eh
Potential Energy	-2216.86123642	Eh
Kinetic Energy	1106.01629038	Eh
Virial Ratio	2.00436581
Dispersion correction	-0.026683184	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	24.27713	-23.65096	0.62618
y	-9.06673	7.08283	-1.98390
z	-16.99751	14.38075	-2.61676
μ [Debye]			8.49712

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1110.84494605	Eh
Final Single Point Energy	-1110.87162923
CPCM Dielectric	-0.0436863	Eh
Nuclear Repulsion	2233.59911013	Eh
Dispersion correction	-0.026683184	Eh

Report data

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