isoxaben_CONF152_water

Title:	isoxaben_CONF152_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/371455
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_CONF152_water
O	0.301421	0.542982	-0.602358
O	-2.935549	1.660192	1.707377
O	-1.182691	-1.464619	1.513634
O	-3.452899	1.547948	-1.181446
N	1.551449	0.128853	-1.008327
N	-0.751203	1.464278	1.262932
C	3.813448	0.008881	-0.056376
C	4.605026	1.295611	0.256687
C	4.135440	-1.018253	1.049006
C	2.348580	0.329089	0.001035
C	4.216246	-0.541026	-1.423300
C	4.358779	2.468359	-0.680035
C	3.400924	-2.346118	0.951827
C	1.645126	0.864229	1.112035
C	0.373828	0.960569	0.659111
C	-2.053737	1.091734	1.090732
C	-2.348442	-0.011070	0.135396
C	-1.918356	-1.312714	0.397781
C	-3.111635	0.259533	-1.001875
C	-2.255226	-2.348061	-0.468710
C	-3.444816	-0.770119	-1.877828
C	-3.012823	-2.055677	-1.591998
C	-0.648522	-2.745006	1.806924
C	-4.215490	1.897367	-2.324387
H	4.380940	1.604707	1.281891
H	5.667888	1.037510	0.245756
H	5.214533	-1.196690	1.026970
H	3.686867	-1.459446	-1.675094
H	5.284425	-0.765462	-1.422660
H	4.028893	0.168930	-2.228292
H	4.950433	3.329486	-0.367690
H	4.638443	2.242715	-1.709212
H	3.312977	2.780494	-0.679933
H	3.633376	-2.881636	0.031026
H	3.685017	-2.994718	1.781130
H	2.317170	-2.220902	0.998701
H	-0.576374	2.123577	2.012851
H	-1.940641	-3.365292	-0.284763
H	-4.025986	-0.588583	-2.770538
H	-3.273962	-2.857672	-2.269707
H	-0.002338	-3.108003	1.005042
H	-1.436204	-3.478006	1.993642
H	-0.056776	-2.628888	2.711173
H	-5.183306	1.391589	-2.337132
H	-4.381893	2.969912	-2.263234
H	-3.681990	1.676171	-3.251252
H	2.021070	1.120222	2.087928
H	3.925829	-0.564102	2.021921

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	C15	1.330761
O1	N5	1.378000
O2	C16	1.216958
O3	C18	1.345142
O3	C23	1.418008
O4	C19	1.344887
O4	C24	1.417728
N5	C10	1.301662
N6	C15	1.372595
N6	H37	1.013715
N6	C16	1.365663
C7	C11	1.527457
C7	C9	1.542904
C7	C10	1.500556
C7	C8	1.542815
C8	H25	1.093983
C8	H26	1.093806
C8	C12	1.520994
C9	C13	1.520586
C9	H48	1.093962
C9	H27	1.093968
C10	C14	1.419698
C11	H29	1.091503
C11	H28	1.089558
C11	H30	1.089564
C12	H31	1.090483
C12	H32	1.090107
C12	H33	1.091389
C13	H36	1.091970
C13	H35	1.090474
C13	H34	1.090270
C14	C15	1.353004
C14	H47	1.076677
C16	C17	1.488521
C17	C19	1.396093
C17	C18	1.395742
C18	C20	1.391485
C19	C21	1.392295
C20	C22	1.386080
C20	H38	1.080537
C21	C22	1.385993
C21	H39	1.080576
C22	H40	1.081979
C23	H43	1.086882
C23	H41	1.091941
C23	H42	1.092060
C24	H46	1.092075
C24	H45	1.087098
C24	H44	1.092081

Solvation input


CPCM Dielectric	-0.04756270Eh
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	-1110.84367221	Eh
Nuclear Repulsion	2204.13560918	Eh
Electronic Energy	-3314.97928139	Eh
One Electron Energy	-5894.17527311	Eh
Two Electron Energy	2579.19599172	Eh
Potential Energy	-2216.87092210	Eh
Kinetic Energy	1106.02724989	Eh
Virial Ratio	2.00435470
Dispersion correction	-0.025283907	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	30.22631	-28.49334	1.73297
y	-7.38248	6.27096	-1.11152
z	-3.71141	3.86637	0.15496
μ [Debye]			5.24786

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1110.84367221	Eh
Final Single Point Energy	-1110.86895612
CPCM Dielectric	-0.0475627	Eh
Nuclear Repulsion	2204.13560918	Eh
Dispersion correction	-0.025283907	Eh

Report data

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