desmedipham_CONF6_octanol

Title:	desmedipham_CONF6_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/402882
Program:	Orca 4.2.1 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C16H16N2O4
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

38
desmedipham_CONF6_octanol
O	0.819865	0.392064	-0.706235
O	-5.619725	-0.626278	-0.081097
O	2.124487	1.036830	1.024850
O	-3.570932	-1.462864	-0.498288
N	-3.897237	0.722741	0.099810
N	2.860125	-0.402252	-0.598937
C	-2.617099	1.266428	0.018294
C	-0.248084	1.179231	-0.337406
C	-1.466931	0.525181	-0.248348
C	-2.505743	2.643921	0.221865
C	-0.123501	2.546228	-0.157707
C	-1.274051	3.265211	0.133046
C	4.179620	-0.656002	-0.207426
C	4.768701	-1.825283	-0.690049
C	4.932762	0.211243	0.583046
C	1.964769	0.405284	0.011247
C	-4.295550	-0.544403	-0.186987
C	6.087595	-2.124010	-0.390305
C	6.251791	-0.104889	0.881274
C	6.839471	-1.266259	0.401767
C	-6.236178	-1.902163	-0.306519
C	-6.183796	-2.785586	0.917234
H	-1.501041	-0.541699	-0.402555
H	-3.389275	3.232737	0.437595
H	0.826964	3.051111	-0.254095
H	-1.209177	4.334807	0.282815
H	-4.631885	1.376737	0.329503
H	2.522829	-0.935905	-1.387524
H	4.190628	-2.505381	-1.305443
H	4.515939	1.132995	0.958192
H	6.525057	-3.035625	-0.776673
H	6.826493	0.579559	1.492665
H	7.869958	-1.498037	0.638194
H	-5.786957	-2.392512	-1.171251
H	-7.267562	-1.662540	-0.561182
H	-6.731785	-3.706845	0.713546
H	-6.652985	-2.304190	1.776075
H	-5.163891	-3.060438	1.185365

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	C8	1.377019
O1	C16	1.351207
O2	C17	1.330923
O2	C21	1.434821
O3	C16	1.204886
O4	C17	1.210599
N5	C17	1.358882
N5	C7	1.393196
N5	H27	1.010038
N6	C13	1.399549
N6	H28	1.010160
N6	C16	1.351333
C7	C9	1.394070
C7	C10	1.396900
C8	C11	1.384375
C8	C9	1.386110
C9	H23	1.078506
C10	C12	1.382373
C10	H24	1.083454
C11	H25	1.080547
C11	C12	1.387530
C12	H26	1.081977
C13	C14	1.395407
C13	C15	1.394340
C14	H29	1.084164
C14	C18	1.385123
C15	C19	1.388783
C15	H30	1.078936
C18	C20	1.388680
C18	H31	1.082449
C19	H32	1.082844
C19	C20	1.387110
C20	H33	1.082369
C21	H34	1.090873
C21	H35	1.089048
C21	C22	1.510216
C22	H38	1.089791
C22	H37	1.090637
C22	H36	1.091100

Solvation input


CPCM Dielectric	-0.03390103Eh
Parameters:
Epsilon	9.8629
Refrac	1.0000
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	-1029.91209479	Eh
Nuclear Repulsion	1634.51531809	Eh
Electronic Energy	-2664.42741288	Eh
One Electron Energy	-4648.36985866	Eh
Two Electron Energy	1983.94244578	Eh
Potential Energy	-2055.49536363	Eh
Kinetic Energy	1025.58326884	Eh
Virial Ratio	2.00422084
Dispersion correction	-0.013990862	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-8.46457	7.08909	-1.37548
y	-7.24905	7.25965	0.01060
z	1.90151	-2.70730	-0.80579
μ [Debye]			4.05205

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1029.91209479	Eh
Final Single Point Energy	-1029.92608565
CPCM Dielectric	-0.03390103	Eh
Nuclear Repulsion	1634.51531809	Eh
Dispersion correction	-0.013990862	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License