isoxaben_CONF25_water

Title:	isoxaben_CONF25_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/371446
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_CONF25_water
O	1.073262	0.571111	2.252320
O	-3.181730	1.637992	1.477619
O	-1.320610	-1.413030	1.702975
O	-2.949151	1.566773	-1.451912
N	2.245079	0.099615	1.717237
N	-0.947706	1.494137	1.624058
C	3.236646	-0.176123	-0.515771
C	2.661368	-1.165689	-1.549493
C	3.700802	1.080386	-1.282827
C	2.139132	0.223964	0.425635
C	4.412167	-0.807137	0.227685
C	2.091480	-2.454193	-0.979453
C	4.224521	2.221415	-0.425389
C	0.892284	0.806203	0.070697
C	0.279470	0.987642	1.259495
C	-2.150212	1.108548	1.107916
C	-2.132133	0.027402	0.083139
C	-1.716905	-1.260596	0.428002
C	-2.584053	0.295181	-1.210514
C	-1.734962	-2.279531	-0.519091
C	-2.601881	-0.719558	-2.164324
C	-2.176452	-1.987190	-1.800194
C	-0.765771	-2.652427	2.108507
C	-3.429568	1.900338	-2.743534
H	1.884591	-0.656288	-2.127211
H	3.458993	-1.402396	-2.259529
H	4.477162	0.766464	-1.986098
H	4.126219	-1.710016	0.766473
H	4.860155	-0.128093	0.952315
H	5.187280	-1.082649	-0.489396
H	1.296979	-2.262082	-0.256734
H	1.659818	-3.063226	-1.774595
H	2.850578	-3.060443	-0.484674
H	5.097797	1.932978	0.159348
H	4.522283	3.059473	-1.056078
H	3.468237	2.593268	0.267042
H	-0.977371	2.131622	2.411781
H	-1.417619	-3.283728	-0.276741
H	-2.934633	-0.539356	-3.176420
H	-2.191098	-2.775731	-2.541099
H	-1.496303	-3.461624	2.047854
H	-0.466142	-2.527101	3.145858
H	0.113313	-2.916535	1.517832
H	-3.677828	2.958273	-2.712995
H	-2.671726	1.738709	-3.512989
H	-4.328373	1.335713	-3.000155
H	0.524354	1.054613	-0.909834
H	2.869474	1.444281	-1.893204

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	1.371779
O1	C15	1.337649
O2	C16	1.216972
O3	C18	1.343816
O3	C23	1.417183
O4	C19	1.344811
O4	C24	1.417869
N5	C10	1.301892
N6	H37	1.013792
N6	C15	1.376737
N6	C16	1.364222
C7	C11	1.527336
C7	C8	1.542325
C7	C9	1.543577
C7	C10	1.500284
C8	C12	1.519855
C8	H26	1.093795
C8	H25	1.093906
C9	C13	1.520338
C9	H48	1.093657
C9	H27	1.093559
C10	C14	1.421131
C11	H29	1.089441
C11	H28	1.089610
C11	H30	1.091289
C12	H32	1.090644
C12	H31	1.091083
C12	H33	1.090218
C13	H35	1.090308
C13	H36	1.090734
C13	H34	1.089828
C14	H47	1.076346
C14	C15	1.349704
C16	C17	1.489755
C17	C19	1.396236
C17	C18	1.396526
C18	C20	1.391237
C19	C21	1.392755
C20	C22	1.386218
C20	H38	1.080672
C21	C22	1.385811
C21	H39	1.080525
C22	H40	1.082105
C23	H42	1.087006
C23	H43	1.091530
C23	H41	1.091859
C24	H45	1.092021
C24	H44	1.087103
C24	H46	1.092019

Solvation input


CPCM Dielectric	-0.04500835Eh
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	-1110.84394825	Eh
Nuclear Repulsion	2250.20544099	Eh
Electronic Energy	-3361.04938924	Eh
One Electron Energy	-5985.33169963	Eh
Two Electron Energy	2624.28231038	Eh
Potential Energy	-2216.87960333	Eh
Kinetic Energy	1106.03565508	Eh
Virial Ratio	2.00434732
Dispersion correction	-0.027768297	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	24.88218	-23.83845	1.04373
y	-8.65222	7.50398	-1.14825
z	-16.27557	13.55635	-2.71921
μ [Debye]			7.95788

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1110.84394825	Eh
Final Single Point Energy	-1110.87171655
CPCM Dielectric	-0.04500835	Eh
Nuclear Repulsion	2250.20544099	Eh
Dispersion correction	-0.027768297	Eh

Report data

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