isoxaben_CONF102_octanol

Title:	isoxaben_CONF102_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/371514
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_CONF102_octanol
O	1.674903	-1.442389	0.706132
O	-1.019524	1.391440	-0.475285
O	-2.366995	-0.708979	2.180342
O	-3.014901	0.355570	-2.293013
N	3.005478	-1.090931	0.698601
N	-0.386192	-0.700651	0.093042
C	4.374009	0.787642	-0.084076
C	4.611533	0.890854	-1.606865
C	4.270556	2.222233	0.470898
C	3.067472	0.081735	0.139759
C	5.530723	0.044920	0.582399
C	4.676979	-0.428654	-2.360450
C	3.990745	2.337650	1.961259
C	1.779245	0.542736	-0.247169
C	0.962104	-0.466557	0.145302
C	-1.322528	0.258751	-0.166090
C	-2.736437	-0.202400	-0.055013
C	-3.243095	-0.664951	1.164444
C	-3.583686	-0.087181	-1.163745
C	-4.584519	-1.023093	1.275015
C	-4.923490	-0.452106	-1.057522
C	-5.398551	-0.910657	0.160159
C	-2.806969	-1.162172	3.447359
C	-3.815682	0.510890	-3.450102
H	3.821821	1.511200	-2.042772
H	5.544906	1.441933	-1.758700
H	5.209199	2.734640	0.239009
H	5.397579	-0.044832	1.660200
H	6.462524	0.586894	0.408337
H	5.659664	-0.964268	0.192646
H	4.827322	-0.245845	-3.425308
H	5.501755	-1.058938	-2.024972
H	3.755941	-1.005633	-2.261534
H	4.789697	1.910474	2.567405
H	3.898521	3.386860	2.245499
H	3.058608	1.845178	2.245474
H	-0.698471	-1.628493	0.348266
H	-5.001495	-1.378914	2.206331
H	-5.596503	-0.383494	-1.900152
H	-6.441504	-1.187703	0.243581
H	-3.589704	-0.521555	3.859660
H	-1.940507	-1.120212	4.103062
H	-3.168003	-2.192468	3.408959
H	-4.625379	1.227788	-3.292377
H	-3.157154	0.894846	-4.226114
H	-4.236693	-0.439465	-3.787297
H	1.528131	1.464497	-0.738189
H	3.493790	2.759516	-0.080744

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	1.376230
O1	C15	1.332239
O2	C16	1.212599
O3	C23	1.415731
O3	C18	1.342214
O4	C24	1.415708
O4	C19	1.339698
N5	C10	1.300497
N6	C15	1.369465
N6	H37	1.011706
N6	C16	1.365403
C7	C8	1.544654
C7	C9	1.541671
C7	C10	1.501814
C7	C11	1.527682
C8	H26	1.094499
C8	H25	1.094755
C8	C12	1.520945
C9	H27	1.094250
C9	C13	1.520786
C9	H48	1.093777
C10	C14	1.421887
C11	H29	1.091919
C11	H28	1.089696
C11	H30	1.089492
C12	H31	1.090846
C12	H32	1.090898
C12	H33	1.091330
C13	H34	1.090053
C13	H35	1.090935
C13	H36	1.091873
C14	H47	1.074152
C14	C15	1.356623
C16	C17	1.491354
C17	C19	1.400140
C17	C18	1.399189
C18	C20	1.392807
C19	C21	1.392670
C20	C22	1.384989
C20	H38	1.080660
C21	H39	1.080592
C21	C22	1.385171
C22	H40	1.082342
C23	H43	1.092396
C23	H42	1.087411
C23	H41	1.092271
C24	H45	1.087785
C24	H44	1.092899
C24	H46	1.092760

Solvation input


CPCM Dielectric	-0.03513049Eh
Parameters:
Epsilon	9.8629
Refrac	1.4295
Epsilon function type	CPCM
Radii (Å):
O	1.6280
N	1.8900
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-1110.85487267	Eh
Nuclear Repulsion	2098.54487534	Eh
Electronic Energy	-3209.39974802	Eh
One Electron Energy	-5682.72296439	Eh
Two Electron Energy	2473.32321637	Eh
Potential Energy	-2216.87600106	Eh
Kinetic Energy	1106.02112839	Eh
Virial Ratio	2.00437039
Dispersion correction	-0.022202879	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	23.19952	-25.42608	-2.22656
y	6.87105	-7.59441	-0.72336
z	-1.76054	1.63009	-0.13045
μ [Debye]			5.95987

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1110.85487267	Eh
Final Single Point Energy	-1110.87707555
CPCM Dielectric	-0.03513049	Eh
Nuclear Repulsion	2098.54487534	Eh
Dispersion correction	-0.022202879	Eh

Report data

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