isoxaben_CONF148_water

Title:	isoxaben_CONF148_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/371457
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_CONF148_water
O	0.496537	-0.348298	0.585337
O	-2.959985	1.589350	1.741815
O	-2.821265	-1.252719	2.489717
O	-1.712730	0.790352	-1.519990
N	1.727254	-0.635839	0.036991
N	-0.789482	1.492474	1.207956
C	3.680541	0.610793	-0.777460
C	3.596537	1.429940	-2.082338
C	4.575264	1.388956	0.210229
C	2.304215	0.508588	-0.187906
C	4.279101	-0.766619	-1.054651
C	2.697459	0.855197	-3.165991
C	4.702555	0.785479	1.600507
C	1.462086	1.589182	0.185446
C	0.351676	0.972658	0.651377
C	-2.060618	0.993712	1.178337
C	-2.298339	-0.281055	0.448538
C	-2.729870	-1.403759	1.156812
C	-2.143198	-0.342721	-0.936819
C	-3.006214	-2.588810	0.480376
C	-2.426832	-1.520441	-1.620921
C	-2.852989	-2.623091	-0.896695
C	-3.216202	-2.364790	3.276060
C	-1.436878	0.775840	-2.910863
H	3.260158	2.442193	-1.839579
H	4.614076	1.535814	-2.469671
H	5.567027	1.473993	-0.243094
H	3.684753	-1.344862	-1.761448
H	4.376902	-1.366612	-0.150303
H	5.277097	-0.648663	-1.480785
H	3.024780	-0.130347	-3.497812
H	1.660815	0.766884	-2.835053
H	2.699838	1.505387	-4.041149
H	5.350981	1.404438	2.221240
H	3.739075	0.720201	2.108611
H	5.135954	-0.214627	1.581057
H	-0.692325	2.422673	1.598242
H	-3.333498	-3.475962	1.003451
H	-2.322154	-1.591688	-2.694082
H	-3.072368	-3.542002	-1.424192
H	-2.511758	-3.194377	3.187403
H	-4.217243	-2.713055	3.013544
H	-3.225355	-2.020792	4.307305
H	-0.679529	0.031744	-3.165445
H	-2.337353	0.587572	-3.499298
H	-1.057836	1.764198	-3.157729
H	1.648355	2.646341	0.105859
H	4.195623	2.411193	0.298241

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	1.377689
O1	C15	1.330515
O2	C16	1.217026
O3	C18	1.344545
O3	C23	1.418102
O4	C19	1.345082
O4	C24	1.418038
N5	C10	1.301221
N6	H37	1.013426
N6	C15	1.371944
N6	C16	1.365807
C7	C10	1.500764
C7	C11	1.527211
C7	C8	1.542973
C7	C9	1.543242
C8	H25	1.093956
C8	H26	1.093902
C8	C12	1.520847
C9	C13	1.520941
C9	H27	1.093767
C9	H48	1.094003
C10	C14	1.419949
C11	H28	1.089576
C11	H30	1.091558
C11	H29	1.089680
C12	H33	1.090254
C12	H32	1.091765
C12	H31	1.090202
C13	H34	1.090356
C13	H35	1.091203
C13	H36	1.090149
C14	H47	1.076390
C14	C15	1.352850
C16	C17	1.488002
C17	C19	1.395380
C17	C18	1.395828
C18	C20	1.392220
C19	C21	1.391211
C20	C22	1.385993
C20	H38	1.080630
C21	C22	1.386344
C21	H39	1.080605
C22	H40	1.082025
C23	H41	1.091932
C23	H43	1.087145
C23	H42	1.091919
C24	H46	1.086953
C24	H44	1.091819
C24	H45	1.092042

Solvation input


CPCM Dielectric	-0.04744030Eh
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	-1110.84358395	Eh
Nuclear Repulsion	2205.17991855	Eh
Electronic Energy	-3316.02350250	Eh
One Electron Energy	-5896.25365669	Eh
Two Electron Energy	2580.23015419	Eh
Potential Energy	-2216.87955304	Eh
Kinetic Energy	1106.03596908	Eh
Virial Ratio	2.00434671
Dispersion correction	-0.025334039	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	28.91924	-27.42102	1.49822
y	-0.49013	0.59272	0.10259
z	-12.24699	10.81740	-1.42959
μ [Debye]			5.27011

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1110.84358395	Eh
Final Single Point Energy	-1110.86891799
CPCM Dielectric	-0.0474403	Eh
Nuclear Repulsion	2205.17991855	Eh
Dispersion correction	-0.025334039	Eh

Report data

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