isoxaben_CONF59_water

Title:	isoxaben_CONF59_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/371438
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_CONF59_water
O	1.065072	-0.513982	2.528417
O	-3.371461	-0.528580	1.854988
O	-1.171249	2.145864	1.175836
O	-3.025926	-1.528757	-0.946229
N	2.311384	-0.424010	1.956218
N	-1.146382	-0.741726	2.011004
C	3.284732	-0.439674	-0.293021
C	3.709391	-1.885388	-0.639377
C	2.868210	0.309080	-1.570690
C	2.127216	-0.483242	0.668135
C	4.490430	0.251243	0.347752
C	2.665388	-2.781127	-1.288847
C	2.506079	1.774256	-1.373075
C	0.750368	-0.632451	0.352237
C	0.148387	-0.632598	1.565325
C	-2.275557	-0.331065	1.365136
C	-2.094718	0.345696	0.052326
C	-1.530258	1.619939	-0.008233
C	-2.507266	-0.299492	-1.113789
C	-1.361130	2.250121	-1.237138
C	-2.334897	0.321832	-2.348150
C	-1.763890	1.584507	-2.385228
C	-0.550770	3.421219	1.193127
C	-3.429191	-2.258219	-2.093937
H	4.578341	-1.813069	-1.300556
H	4.065387	-2.363588	0.277431
H	3.696933	0.234218	-2.281423
H	4.253861	1.250514	0.712593
H	5.291294	0.347021	-0.387958
H	4.883776	-0.322732	1.187207
H	3.099995	-3.759625	-1.499342
H	1.802248	-2.945929	-0.642719
H	2.301911	-2.381639	-2.236189
H	3.364328	2.372630	-1.066219
H	2.130061	2.201439	-2.303501
H	1.725112	1.906553	-0.620967
H	-1.276517	-1.118164	2.945585
H	-0.924724	3.235661	-1.314652
H	-2.632839	-0.157220	-3.269856
H	-1.629897	2.068725	-3.343627
H	0.384527	3.424155	0.628789
H	-0.332960	3.640577	2.235278
H	-1.210900	4.197677	0.800652
H	-4.224182	-1.746754	-2.640800
H	-2.592000	-2.447657	-2.769163
H	-3.810041	-3.209697	-1.731857
H	0.303790	-0.730948	-0.621036
H	2.025787	-0.201872	-2.042824

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	1.374336
O1	C15	1.334889
O2	C16	1.216541
O3	C18	1.344434
O3	C23	1.418388
O4	C19	1.344685
O4	C24	1.418440
N5	C10	1.302530
N6	H37	1.015915
N6	C15	1.373669
N6	C16	1.364120
C7	C8	1.546088
C7	C10	1.505179
C7	C11	1.530250
C7	C9	1.538363
C8	H26	1.093593
C8	C12	1.521217
C8	H25	1.094286
C9	C13	1.522147
C9	H27	1.094316
C9	H48	1.092547
C10	C14	1.420481
C11	H29	1.091708
C11	H30	1.090345
C11	H28	1.089778
C12	H31	1.091169
C12	H33	1.090488
C12	H32	1.090712
C13	H34	1.090323
C13	H35	1.090673
C13	H36	1.092281
C14	H47	1.075358
C14	C15	1.354239
C16	C17	1.488012
C17	C18	1.394983
C17	C19	1.395094
C18	C20	1.391381
C19	C21	1.392624
C20	H38	1.080624
C20	C22	1.386856
C21	H39	1.080649
C21	C22	1.386280
C22	H40	1.082104
C23	H41	1.092367
C23	H42	1.087032
C23	H43	1.092106
C24	H44	1.092093
C24	H46	1.086949
C24	H45	1.092111

Solvation input


CPCM Dielectric	-0.04391825Eh
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	-1110.84281747	Eh
Nuclear Repulsion	2249.00832649	Eh
Electronic Energy	-3359.85114396	Eh
One Electron Energy	-5982.65117460	Eh
Two Electron Energy	2622.80003064	Eh
Potential Energy	-2216.85479854	Eh
Kinetic Energy	1106.01198107	Eh
Virial Ratio	2.00436780
Dispersion correction	-0.027430276	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	24.01343	-22.98359	1.02984
y	1.27846	-0.73336	0.54510
z	-20.02394	17.00100	-3.02294
μ [Debye]			8.23474

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1110.84281747	Eh
Final Single Point Energy	-1110.87024774
CPCM Dielectric	-0.04391825	Eh
Nuclear Repulsion	2249.00832649	Eh
Dispersion correction	-0.027430276	Eh

Report data

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