isoxaben_CONF134_water

Title:	isoxaben_CONF134_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/371461
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_CONF134_water
O	1.354958	0.703642	1.711016
O	-0.752471	-0.622820	-1.552193
O	-2.115167	-2.182021	1.424868
O	-3.175409	0.978811	-1.815755
N	2.708222	0.898556	1.552926
N	-0.528416	0.125132	0.569661
C	4.362172	0.814079	-0.250664
C	4.689186	2.321354	-0.333881
C	5.396079	0.169678	0.692088
C	2.967144	0.651267	0.300032
C	4.454867	0.180612	-1.638530
C	3.729837	3.172438	-1.150946
C	5.273829	-1.333763	0.885398
C	1.792366	0.284771	-0.408570
C	0.824435	0.341911	0.542136
C	-1.249750	-0.384266	-0.468709
C	-2.696369	-0.601879	-0.178883
C	-3.102797	-1.542924	0.772387
C	-3.654505	0.088663	-0.929925
C	-4.457912	-1.786998	0.980901
C	-5.009998	-0.147752	-0.718821
C	-5.386073	-1.083346	0.231648
C	-2.461207	-3.134631	2.416413
C	-4.093997	1.680437	-2.637543
H	4.741023	2.719189	0.683325
H	5.697110	2.414530	-0.748935
H	6.387757	0.398944	0.290983
H	4.198647	-0.879020	-1.625016
H	5.474578	0.270385	-2.016846
H	3.794655	0.662236	-2.359881
H	4.064352	4.210449	-1.157768
H	3.669192	2.848697	-2.190347
H	2.719082	3.162789	-0.740369
H	4.293808	-1.621349	1.268837
H	5.443290	-1.883954	-0.040396
H	6.016573	-1.681710	1.604331
H	-1.004251	0.303432	1.445661
H	-4.796821	-2.513554	1.705036
H	-5.770505	0.380398	-1.275783
H	-6.439341	-1.271412	0.392869
H	-1.523686	-3.510681	2.817928
H	-3.025011	-3.970314	1.996826
H	-3.036606	-2.684494	3.227875
H	-3.497769	2.311473	-3.291737
H	-4.689744	1.000820	-3.250511
H	-4.762526	2.314252	-2.050845
H	1.701051	0.036480	-1.448709
H	5.343752	0.664308	1.665024

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	1.376338
O1	C15	1.333636
O2	C16	1.215785
O3	C23	1.417876
O3	C18	1.345210
O4	C24	1.418245
O4	C19	1.344095
N5	C10	1.303049
N6	C16	1.363093
N6	H37	1.012712
N6	C15	1.370386
C7	C10	1.508601
C7	C8	1.544584
C7	C11	1.528413
C7	C9	1.540454
C8	H25	1.093466
C8	H26	1.094012
C8	C12	1.520621
C9	H27	1.094017
C9	C13	1.520740
C9	H48	1.092704
C10	C14	1.420049
C11	H28	1.090253
C11	H29	1.091326
C11	H30	1.090041
C12	H33	1.091005
C12	H32	1.090340
C12	H31	1.090602
C13	H35	1.090193
C13	H34	1.090950
C13	H36	1.090688
C14	H47	1.073255
C14	C15	1.357939
C16	C17	1.491329
C17	C18	1.398451
C17	C19	1.399620
C18	C20	1.392619
C19	C21	1.392055
C20	C22	1.384915
C20	H38	1.080331
C21	H39	1.080518
C21	C22	1.385698
C22	H40	1.082005
C23	H42	1.091922
C23	H41	1.087002
C23	H43	1.091869
C24	H44	1.087044
C24	H46	1.092185
C24	H45	1.092027

Solvation input


CPCM Dielectric	-0.04185735Eh
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	-1110.84644805	Eh
Nuclear Repulsion	2093.54451213	Eh
Electronic Energy	-3204.39096018	Eh
One Electron Energy	-5672.89605155	Eh
Two Electron Energy	2468.50509137	Eh
Potential Energy	-2216.83788430	Eh
Kinetic Energy	1105.99143625	Eh
Virial Ratio	2.00438974
Dispersion correction	-0.022062050	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	23.58133	-25.95031	-2.36898
y	3.69027	-3.88900	-0.19873
z	-4.64674	5.13972	0.49298
μ [Debye]			6.17117

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1110.84644805	Eh
Final Single Point Energy	-1110.8685101
CPCM Dielectric	-0.04185735	Eh
Nuclear Repulsion	2093.54451213	Eh
Dispersion correction	-0.022062050	Eh

Report data

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