isoxaben_CONF107_water

Title:	isoxaben_CONF107_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/371464
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_CONF107_water
O	0.982274	0.988513	2.217925
O	-3.403080	1.454741	1.543839
O	-1.279286	-1.446040	1.720708
O	-3.317819	1.340766	-1.376022
N	2.174684	0.525824	1.718184
N	-1.162452	1.494372	1.581836
C	3.041329	-0.276635	-0.442627
C	3.158587	0.595870	-1.705409
C	4.378152	-0.383163	0.311967
C	1.980363	0.306574	0.449789
C	2.548979	-1.672761	-0.850881
C	3.638965	2.017755	-1.461591
C	5.553159	-0.867040	-0.525621
C	0.657183	0.653857	0.065834
C	0.090165	1.056451	1.225013
C	-2.353269	0.995587	1.135358
C	-2.297227	-0.101807	0.131567
C	-1.740446	-1.338391	0.461961
C	-2.820616	0.112956	-1.145495
C	-1.681401	-2.355499	-0.484588
C	-2.765872	-0.901846	-2.097861
C	-2.195977	-2.116229	-1.749619
C	-0.423606	-2.530023	2.040414
C	-3.832732	1.634071	-2.664292
H	3.832664	0.097297	-2.406174
H	2.186337	0.621973	-2.205117
H	4.634937	0.586286	0.745162
H	1.576943	-1.624221	-1.345076
H	2.448824	-2.325456	0.018496
H	3.244158	-2.144473	-1.546143
H	2.993982	2.552544	-0.761832
H	4.653180	2.044539	-1.061523
H	3.643736	2.583724	-2.393441
H	5.368525	-1.839060	-0.984095
H	5.809943	-0.167679	-1.321892
H	6.437412	-0.972822	0.103984
H	-1.218090	2.158914	2.346771
H	-1.252214	-3.319932	-0.252804
H	-3.150624	-0.760755	-3.097692
H	-2.152620	-2.904442	-2.489680
H	-0.062207	-2.347355	3.049311
H	0.431433	-2.583095	1.362221
H	-0.953682	-3.484346	2.025504
H	-3.065542	1.546565	-3.436614
H	-4.676342	0.990119	-2.920833
H	-4.177637	2.664327	-2.627223
H	0.215065	0.607334	-0.913792
H	4.244782	-1.061483	1.158417

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	1.373195
O1	C15	1.336543
O2	C16	1.216463
O3	C18	1.344879
O3	C23	1.417540
O4	C19	1.344571
O4	C24	1.418028
N5	C10	1.301790
N6	H37	1.014809
N6	C15	1.374099
N6	C16	1.366080
C7	C9	1.538784
C7	C11	1.535659
C7	C10	1.504057
C7	C8	1.539361
C8	H25	1.092715
C8	C12	1.520515
C8	H26	1.093462
C9	C13	1.521950
C9	H48	1.092878
C9	H27	1.092441
C10	C14	1.420856
C11	H30	1.090493
C11	H28	1.091530
C11	H29	1.091723
C12	H31	1.091634
C12	H33	1.090270
C12	H32	1.090598
C13	H36	1.090640
C13	H35	1.090455
C13	H34	1.090464
C14	H47	1.075779
C14	C15	1.351772
C16	C17	1.488291
C17	C19	1.396763
C17	C18	1.395817
C18	C20	1.390665
C19	C21	1.392775
C20	H38	1.080767
C20	C22	1.386485
C21	H39	1.080557
C21	C22	1.385922
C22	H40	1.082058
C23	H42	1.092636
C23	H43	1.091758
C23	H41	1.087129
C24	H44	1.092117
C24	H46	1.087088
C24	H45	1.091863

Solvation input


CPCM Dielectric	-0.04424335Eh
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	-1110.84239692	Eh
Nuclear Repulsion	2228.51328523	Eh
Electronic Energy	-3339.35568215	Eh
One Electron Energy	-5941.62981079	Eh
Two Electron Energy	2602.27412864	Eh
Potential Energy	-2216.86977126	Eh
Kinetic Energy	1106.02737434	Eh
Virial Ratio	2.00435344
Dispersion correction	-0.027088624	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	29.51091	-28.46409	1.04682
y	-8.09708	6.64031	-1.45677
z	-18.04741	15.27627	-2.77114
μ [Debye]			8.39073

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1110.84239692	Eh
Final Single Point Energy	-1110.86948554
CPCM Dielectric	-0.04424335	Eh
Nuclear Repulsion	2228.51328523	Eh
Dispersion correction	-0.027088624	Eh

Report data

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