isoxaben_CONF188_octanol

Title:	isoxaben_CONF188_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/371496
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_CONF188_octanol
O	1.718855	-1.637168	0.275613
O	-1.016549	1.360618	-0.358951
O	-2.317134	-0.765670	2.214901
O	-3.003909	0.268377	-2.251786
N	3.052106	-1.298892	0.253493
N	-0.365012	-0.769552	0.025650
C	4.418811	0.705226	-0.040851
C	4.351297	1.857562	-1.056971
C	4.738370	1.260307	1.367507
C	3.098826	-0.020882	0.009553
C	5.544034	-0.262191	-0.417230
C	4.153556	1.439863	-2.507160
C	3.761370	2.267166	1.955719
C	1.794405	0.525501	-0.144338
C	0.987380	-0.551262	0.036417
C	-1.306618	0.205098	-0.131824
C	-2.715866	-0.271867	-0.014685
C	-3.206816	-0.732793	1.210250
C	-3.567334	-0.174450	-1.119387
C	-4.544073	-1.103056	1.332578
C	-4.903568	-0.549683	-1.002508
C	-5.366515	-1.003652	0.221981
C	-2.735335	-1.226379	3.487027
C	-3.806844	0.401672	-3.410345
H	3.554045	2.550137	-0.777786
H	5.281539	2.427474	-0.969676
H	4.831118	0.412714	2.052663
H	5.698131	-1.020170	0.351544
H	6.481115	0.287211	-0.528807
H	5.351508	-0.783812	-1.354941
H	5.003982	0.878885	-2.895511
H	3.261883	0.824187	-2.640623
H	4.033880	2.319951	-3.140862
H	3.675277	3.169749	1.349749
H	2.760504	1.851708	2.080198
H	4.103382	2.578524	2.944109
H	-0.674692	-1.717193	0.202540
H	-4.951551	-1.457083	2.268974
H	-5.582550	-0.493210	-1.841462
H	-6.406562	-1.289282	0.313473
H	-3.516438	-0.592301	3.913272
H	-1.859544	-1.180942	4.130236
H	-3.089923	-2.259255	3.450339
H	-4.222196	-0.556263	-3.732587
H	-4.620946	1.115279	-3.262108
H	-3.151913	0.778361	-4.192737
H	1.529116	1.542705	-0.363324
H	5.731456	1.717627	1.315032

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	1.375674
O1	C15	1.330963
O2	C16	1.212829
O3	C23	1.416139
O3	C18	1.342363
O4	C19	1.340101
O4	C24	1.415885
N5	C10	1.301921
N6	H37	1.012529
N6	C16	1.364318
N6	C15	1.369938
C7	C10	1.507360
C7	C11	1.530909
C7	C8	1.537835
C7	C9	1.547160
C8	C12	1.522045
C8	H26	1.094427
C8	H25	1.092344
C9	H48	1.094584
C9	C13	1.521278
C9	H27	1.093826
C10	C14	1.422579
C11	H30	1.090164
C11	H29	1.091977
C11	H28	1.090546
C12	H31	1.090292
C12	H33	1.091080
C12	H32	1.091765
C13	H36	1.091252
C13	H34	1.090536
C13	H35	1.090795
C14	H47	1.073796
C14	C15	1.357711
C16	C17	1.492380
C17	C19	1.398161
C17	C18	1.397838
C18	C20	1.392952
C19	C21	1.392832
C20	C22	1.385539
C20	H38	1.080838
C21	H39	1.080763
C21	C22	1.385562
C22	H40	1.082429
C23	H43	1.092663
C23	H42	1.087563
C23	H41	1.092640
C24	H44	1.092702
C24	H46	1.087643
C24	H45	1.092690

Solvation input


CPCM Dielectric	-0.03461729Eh
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	-1110.85333261	Eh
Nuclear Repulsion	2100.10548784	Eh
Electronic Energy	-3210.95882045	Eh
One Electron Energy	-5685.77524717	Eh
Two Electron Energy	2474.81642672	Eh
Potential Energy	-2216.85831867	Eh
Kinetic Energy	1106.00498606	Eh
Virial Ratio	2.00438366
Dispersion correction	-0.022236567	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	22.03744	-24.21962	-2.18217
y	10.18735	-10.83715	-0.64980
z	-1.10739	1.34681	0.23943
μ [Debye]			5.81925

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1110.85333261	Eh
Final Single Point Energy	-1110.87556918
CPCM Dielectric	-0.03461729	Eh
Nuclear Repulsion	2100.10548784	Eh
Dispersion correction	-0.022236567	Eh

Report data

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