isoxaben_CONF142_octanol

Title:	isoxaben_CONF142_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/371506
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_CONF142_octanol
O	1.701929	-1.263143	-0.630611
O	-1.185924	1.254234	0.836868
O	-2.410806	-2.015687	1.433137
O	-3.060306	1.527605	-1.471198
N	3.015036	-0.895259	-0.441657
N	-0.431647	-0.564049	-0.276113
C	4.237568	1.015631	0.504148
C	5.499841	0.155929	0.328522
C	4.303173	2.247713	-0.427036
C	2.985071	0.255091	0.165567
C	4.134622	1.522764	1.946416
C	5.683185	-0.969586	1.338108
C	4.381602	1.955725	-1.917178
C	1.650232	0.686707	0.396857
C	0.907781	-0.317084	-0.135406
C	-1.417418	0.227662	0.234293
C	-2.800648	-0.264254	-0.030060
C	-3.284909	-1.399080	0.622197
C	-3.630435	0.466257	-0.883259
C	-4.600348	-1.810858	0.419715
C	-4.946335	0.059294	-1.089548
C	-5.405462	-1.071187	-0.431526
C	-2.810123	-3.203080	2.093164
C	-3.841644	2.339259	-2.328313
H	5.524401	-0.263477	-0.679302
H	6.360566	0.829513	0.393717
H	3.429307	2.876493	-0.232022
H	3.328260	2.249966	2.056895
H	5.062680	2.019356	2.238130
H	3.948692	0.718176	2.658598
H	6.568094	-1.557505	1.087766
H	5.828271	-0.594894	2.352001
H	4.834830	-1.654210	1.353558
H	5.285562	1.409356	-2.188018
H	3.526028	1.377698	-2.270163
H	4.391490	2.889883	-2.481072
H	-0.698636	-1.401677	-0.778794
H	-5.003313	-2.683615	0.913719
H	-5.611299	0.600457	-1.747717
H	-6.428565	-1.387478	-0.589028
H	-1.947165	-3.539562	2.663277
H	-3.090419	-3.987480	1.385671
H	-3.638765	-3.027015	2.783168
H	-4.199928	1.786256	-3.199997
H	-4.694370	2.780306	-1.806134
H	-3.189169	3.140574	-2.667885
H	1.322661	1.594043	0.868802
H	5.173306	2.840414	-0.127614

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	1.376696
O1	C15	1.330762
O2	C16	1.212657
O3	C23	1.415977
O3	C18	1.342343
O4	C19	1.340589
O4	C24	1.415598
N5	C10	1.301124
N6	C15	1.369254
N6	H37	1.012715
N6	C16	1.363475
C7	C11	1.532292
C7	C9	1.545779
C7	C8	1.537291
C7	C10	1.503930
C8	H26	1.094903
C8	H25	1.091885
C8	C12	1.523044
C9	H27	1.094092
C9	C13	1.520504
C9	H48	1.094568
C10	C14	1.421824
C11	H28	1.091443
C11	H29	1.092242
C11	H30	1.090475
C12	H32	1.090607
C12	H31	1.091505
C12	H33	1.090255
C13	H36	1.091204
C13	H34	1.090421
C13	H35	1.091201
C14	H47	1.073915
C14	C15	1.357252
C16	C17	1.491707
C17	C19	1.396475
C17	C18	1.395628
C18	C20	1.393176
C19	C21	1.392755
C20	H38	1.080799
C20	C22	1.385616
C21	H39	1.080843
C21	C22	1.386282
C22	H40	1.082399
C23	H41	1.087633
C23	H43	1.092590
C23	H42	1.092884
C24	H44	1.092709
C24	H46	1.087722
C24	H45	1.092856

Solvation input


CPCM Dielectric	-0.03434566Eh
Parameters:
Epsilon	9.8629
Refrac	1.4295
Epsilon function type	CPCM
Radii (Å):
O	1.6280
N	1.8900
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-1110.85364444	Eh
Nuclear Repulsion	2091.61434134	Eh
Electronic Energy	-3202.46798578	Eh
One Electron Energy	-5668.85199102	Eh
Two Electron Energy	2466.38400524	Eh
Potential Energy	-2216.87745418	Eh
Kinetic Energy	1106.02380974	Eh
Virial Ratio	2.00436685
Dispersion correction	-0.022046303	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	24.69902	-26.81122	-2.11220
y	6.46702	-7.13206	-0.66504
z	1.56903	-2.10474	-0.53571
μ [Debye]			5.79096

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1110.85364444	Eh
Final Single Point Energy	-1110.87569075
CPCM Dielectric	-0.03434566	Eh
Nuclear Repulsion	2091.61434134	Eh
Dispersion correction	-0.022046303	Eh

Report data

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