isoxaben_CONF8_water

Title:	isoxaben_CONF8_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/371433
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_CONF8_water
O	1.221452	1.041203	2.248599
O	-3.211000	1.394440	1.665367
O	-1.418313	-1.652250	1.485818
O	-2.886627	1.763575	-1.278862
N	2.430308	0.653125	1.714130
N	-0.974368	1.329570	1.725265
C	3.257520	-0.182734	-0.444277
C	2.878697	-1.619362	-0.862190
C	3.272399	0.685797	-1.718332
C	2.189924	0.329773	0.477159
C	4.631451	-0.167617	0.222226
C	2.782986	-2.630835	0.269115
C	3.528144	2.169557	-1.503319
C	0.820649	0.514809	0.147078
C	0.277417	0.952278	1.308309
C	-2.177095	0.953903	1.200745
C	-2.159363	0.008988	0.051674
C	-1.780624	-1.321442	0.234498
C	-2.556402	0.462318	-1.206970
C	-1.783574	-2.200932	-0.843580
C	-2.557276	-0.411456	-2.291252
C	-2.171197	-1.726800	-2.087598
C	-0.980568	-2.978159	1.734928
C	-3.309326	2.289331	-2.526324
H	1.923887	-1.588574	-1.395581
H	3.621643	-1.956970	-1.590656
H	4.037398	0.277030	-2.384692
H	4.941952	0.837747	0.505471
H	5.376213	-0.559993	-0.472542
H	4.665784	-0.780403	1.122328
H	2.053801	-2.331830	1.024381
H	2.467379	-3.600069	-0.118537
H	3.738462	-2.781412	0.771996
H	4.499780	2.361726	-1.047726
H	3.511130	2.696789	-2.457752
H	2.767525	2.628713	-0.869411
H	-1.017235	1.904009	2.561068
H	-1.494089	-3.235979	-0.731886
H	-2.848472	-0.087243	-3.280074
H	-2.172576	-2.407435	-2.928721
H	-0.712910	-3.018721	2.787658
H	-0.103352	-3.235396	1.137845
H	-1.771456	-3.706250	1.543255
H	-4.203446	1.783580	-2.896638
H	-3.545617	3.335884	-2.351548
H	-2.522252	2.226791	-3.280642
H	0.349810	0.358566	-0.807019
H	2.319783	0.558974	-2.240925

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	1.377532
O1	C15	1.335386
O2	C16	1.216103
O3	C18	1.344063
O3	C23	1.418348
O4	C19	1.344428
O4	C24	1.418187
N5	C10	1.300937
N6	H37	1.015079
N6	C15	1.372285
N6	C16	1.364844
C7	C8	1.543392
C7	C11	1.527135
C7	C10	1.500490
C7	C9	1.542006
C8	H25	1.094128
C8	H26	1.093897
C8	C12	1.520556
C9	H27	1.093778
C9	H48	1.093922
C9	C13	1.520914
C10	C14	1.420601
C11	H30	1.089435
C11	H29	1.091482
C11	H28	1.089677
C12	H32	1.090549
C12	H33	1.090182
C12	H31	1.091578
C13	H36	1.091423
C13	H35	1.090507
C13	H34	1.090216
C14	H47	1.075361
C14	C15	1.354599
C16	C17	1.487798
C17	C19	1.395469
C17	C18	1.395318
C18	C20	1.391317
C19	C21	1.392533
C20	C22	1.386591
C20	H38	1.080555
C21	C22	1.385879
C21	H39	1.080592
C22	H40	1.082014
C23	H41	1.086980
C23	H42	1.091873
C23	H43	1.091952
C24	H46	1.091967
C24	H45	1.087039
C24	H44	1.091956

Solvation input


CPCM Dielectric	-0.04382335Eh
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	-1110.84497738	Eh
Nuclear Repulsion	2236.01297523	Eh
Electronic Energy	-3346.85795261	Eh
One Electron Energy	-5956.66413718	Eh
Two Electron Energy	2609.80618457	Eh
Potential Energy	-2216.86767976	Eh
Kinetic Energy	1106.02270237	Eh
Virial Ratio	2.00436001
Dispersion correction	-0.026735709	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	24.48402	-23.83248	0.65153
y	-9.60617	8.05844	-1.54773
z	-16.40936	13.55381	-2.85556
μ [Debye]			8.42028

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1110.84497738	Eh
Final Single Point Energy	-1110.87171309
CPCM Dielectric	-0.04382335	Eh
Nuclear Repulsion	2236.01297523	Eh
Dispersion correction	-0.026735709	Eh

Report data

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