isoxaben_CONF88_water

Title:	isoxaben_CONF88_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/371429
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_CONF88_water
O	0.956448	2.105582	1.435483
O	-3.208153	0.660679	2.198778
O	-2.624723	-2.112155	1.352864
O	-1.697599	1.896099	-0.782323
N	2.142545	1.875203	0.782390
N	-1.014538	1.074333	2.005823
C	3.231725	0.015562	-0.401099
C	3.886219	-0.984238	0.581189
C	2.661106	-0.734400	-1.619462
C	2.090947	0.649023	0.346940
C	4.248471	1.067361	-0.843272
C	5.093875	-1.741266	0.047531
C	1.891185	0.130453	-2.606792
C	0.873463	0.020403	0.726727
C	0.212085	0.995478	1.389390
C	-2.188402	0.556592	1.543417
C	-2.157778	-0.138176	0.226109
C	-2.420887	-1.508063	0.169096
C	-1.922612	0.580843	-0.946780
C	-2.427438	-2.164465	-1.059000
C	-1.931165	-0.068203	-2.177784
C	-2.181611	-1.431239	-2.209012
C	-2.903913	-3.502416	1.367237
C	-1.400289	2.685364	-1.922864
H	4.183518	-0.434603	1.479082
H	3.129236	-1.705828	0.902005
H	3.488393	-1.218027	-2.143909
H	3.787693	1.869108	-1.419592
H	5.010897	0.612157	-1.475865
H	4.755534	1.523011	0.007998
H	4.850912	-2.354611	-0.820420
H	5.909326	-1.074128	-0.232664
H	5.478801	-2.411878	0.816713
H	1.056081	0.650916	-2.134484
H	2.527401	0.883019	-3.074085
H	1.475612	-0.484371	-3.406094
H	-1.072444	1.632561	2.852133
H	-2.615343	-3.225934	-1.133197
H	-1.751079	0.463919	-3.100737
H	-2.187618	-1.940061	-3.163865
H	-3.053753	-3.772344	2.409555
H	-2.072983	-4.087233	0.967213
H	-3.812031	-3.739382	0.808745
H	-0.492689	2.343982	-2.424889
H	-2.226563	2.692397	-2.636701
H	-1.241582	3.697434	-1.559339
H	0.557115	-0.991055	0.536958
H	2.014412	-1.543673	-1.267001

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	1.373474
O1	C15	1.337360
O2	C16	1.216645
O3	C23	1.418090
O3	C18	1.344538
O4	C24	1.418508
O4	C19	1.344461
N5	C10	1.302227
N6	H37	1.015486
N6	C15	1.375068
N6	C16	1.363756
C7	C11	1.528257
C7	C10	1.504064
C7	C9	1.540278
C7	C8	1.546885
C8	H25	1.093937
C8	H26	1.093910
C8	C12	1.521945
C9	H27	1.092403
C9	H48	1.094242
C9	C13	1.521700
C10	C14	1.421854
C11	H30	1.090592
C11	H28	1.089614
C11	H29	1.090265
C12	H32	1.090203
C12	H33	1.090656
C12	H31	1.090212
C13	H35	1.090637
C13	H34	1.091492
C13	H36	1.090685
C14	H47	1.076632
C14	C15	1.351782
C16	C17	1.489611
C17	C18	1.396090
C17	C19	1.395693
C18	C20	1.392525
C19	C21	1.391655
C20	H38	1.080523
C20	C22	1.385850
C21	H39	1.080475
C21	C22	1.386205
C22	H40	1.081980
C23	H42	1.092005
C23	H43	1.092128
C23	H41	1.087079
C24	H46	1.087025
C24	H44	1.091929
C24	H45	1.091944

Solvation input


CPCM Dielectric	-0.04470193Eh
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	-1110.84304219	Eh
Nuclear Repulsion	2233.95879219	Eh
Electronic Energy	-3344.80183438	Eh
One Electron Energy	-5952.73079883	Eh
Two Electron Energy	2607.92896445	Eh
Potential Energy	-2216.85283219	Eh
Kinetic Energy	1106.00979000	Eh
Virial Ratio	2.00436999
Dispersion correction	-0.027165410	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	26.27227	-25.24867	1.02360
y	-11.94939	9.80053	-2.14886
z	-17.82607	15.70535	-2.12073
μ [Debye]			8.10305

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1110.84304219	Eh
Final Single Point Energy	-1110.8702076
CPCM Dielectric	-0.04470193	Eh
Nuclear Repulsion	2233.95879219	Eh
Dispersion correction	-0.027165410	Eh

Report data

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