isoxaben_CONF219_octanol

Title:	isoxaben_CONF219_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/371493
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_CONF219_octanol
O	1.445879	-0.202392	-1.680511
O	-1.043814	0.346192	1.527080
O	-2.763955	-1.997562	1.763022
O	-2.807489	1.326904	-1.468878
N	2.784973	0.046279	-1.493091
N	-0.540131	-0.300908	-0.578953
C	4.271982	0.720359	0.333725
C	5.405910	0.001185	-0.417894
C	4.390698	2.251515	0.139529
C	2.927632	0.335698	-0.232147
C	4.309586	0.371250	1.823323
C	5.410635	-1.516763	-0.301310
C	5.619151	2.905116	0.755775
C	1.684325	0.286249	0.454643
C	0.806872	-0.060822	-0.522176
C	-1.410200	-0.059030	0.444566
C	-2.838085	-0.355016	0.128025
C	-3.508073	-1.336307	0.865956
C	-3.526505	0.385582	-0.837176
C	-4.856529	-1.588823	0.626979
C	-4.876004	0.137450	-1.077444
C	-5.514503	-0.846884	-0.340887
C	-3.381949	-2.969269	2.586094
C	-3.427523	2.103187	-2.477474
H	5.371979	0.284290	-1.473237
H	6.357414	0.378683	-0.035859
H	4.369588	2.465103	-0.933366
H	5.313739	0.506375	2.226905
H	4.021192	-0.663930	2.008731
H	3.637376	1.007379	2.402208
H	5.570340	-1.849935	0.725021
H	4.480567	-1.962887	-0.655042
H	6.218483	-1.937950	-0.901962
H	5.650356	2.788301	1.839639
H	6.551661	2.511785	0.350032
H	5.609309	3.976750	0.550386
H	-0.908789	-0.646592	-1.456180
H	-5.396225	-2.348388	1.174568
H	-5.432640	0.696295	-1.816264
H	-6.562897	-1.042115	-0.526416
H	-4.183817	-2.539655	3.191377
H	-2.606071	-3.343479	3.250076
H	-3.778266	-3.805527	2.004917
H	-3.791282	1.485024	-3.301906
H	-4.253827	2.699230	-2.082796
H	-2.662181	2.775872	-2.857631
H	1.496762	0.466383	1.496142
H	3.497171	2.723956	0.559570

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	1.374822
O1	C15	1.330456
O2	C16	1.212551
O3	C23	1.415478
O3	C18	1.340036
O4	C19	1.342430
O4	C24	1.415741
N5	C10	1.301574
N6	C16	1.364960
N6	C15	1.369409
N6	H37	1.012390
C7	C9	1.547981
C7	C11	1.530423
C7	C10	1.508460
C7	C8	1.538810
C8	H26	1.092619
C8	C12	1.522426
C8	H25	1.093183
C9	H48	1.094543
C9	H27	1.094152
C9	C13	1.521857
C10	C14	1.421245
C11	H29	1.090479
C11	H28	1.090624
C11	H30	1.091620
C12	H31	1.090809
C12	H33	1.091238
C12	H32	1.090495
C13	H34	1.090587
C13	H36	1.091183
C13	H35	1.090372
C14	H47	1.073475
C14	C15	1.358145
C16	C17	1.492200
C17	C18	1.398699
C17	C19	1.397863
C18	C20	1.392554
C19	C21	1.392999
C20	H38	1.080770
C20	C22	1.385701
C21	H39	1.080743
C21	C22	1.385320
C22	H40	1.082435
C23	H42	1.087608
C23	H41	1.092670
C23	H43	1.092777
C24	H44	1.092764
C24	H46	1.087554
C24	H45	1.092619

Solvation input


CPCM Dielectric	-0.03440199Eh
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	-1110.85263910	Eh
Nuclear Repulsion	2079.18029043	Eh
Electronic Energy	-3190.03292953	Eh
One Electron Energy	-5643.96388596	Eh
Two Electron Energy	2453.93095643	Eh
Potential Energy	-2216.86460319	Eh
Kinetic Energy	1106.01196409	Eh
Virial Ratio	2.00437669
Dispersion correction	-0.021764974	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	27.05195	-29.24835	-2.19640
y	4.20408	-4.72442	-0.52033
z	5.20764	-5.65367	-0.44603
μ [Debye]			5.84826

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1110.8526391	Eh
Final Single Point Energy	-1110.87440408
CPCM Dielectric	-0.03440199	Eh
Nuclear Repulsion	2079.18029043	Eh
Dispersion correction	-0.021764974	Eh

Report data

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