desmedipham_CONF8_octanol

Title:	desmedipham_CONF8_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/402880
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_CONF8_octanol
O	0.795468	0.325249	0.771181
O	-5.626202	-0.610885	-0.079912
O	2.148882	1.073070	-0.880322
O	-3.595101	-1.474229	0.362860
N	-3.891875	0.734523	-0.161225
N	2.835376	-0.475643	0.658124
C	-2.611828	1.265073	-0.011666
C	-0.257776	1.138740	0.416147
C	-1.475523	0.500161	0.247593
C	-2.485379	2.650407	-0.133934
C	-0.119599	2.512994	0.322042
C	-1.253795	3.256404	0.032408
C	4.161808	-0.693431	0.261340
C	4.707159	-1.954385	0.494897
C	4.956593	0.305899	-0.297046
C	1.958698	0.375728	0.083091
C	-4.304488	-0.540068	0.065480
C	6.030193	-2.214643	0.175939
C	6.275968	0.028323	-0.623022
C	6.822061	-1.225881	-0.390789
C	-6.251476	-1.890742	0.091951
C	-6.164398	-2.741483	-1.153057
H	-1.521639	-0.573400	0.336241
H	-3.357148	3.257468	-0.345744
H	0.830566	3.001537	0.482938
H	-1.177022	4.331983	-0.054161
H	-4.617130	1.401766	-0.381366
H	2.475141	-1.080892	1.382111
H	4.092702	-2.734677	0.928258
H	4.567644	1.298645	-0.465475
H	6.438595	-3.198366	0.367079
H	6.885581	0.812131	-1.053765
H	7.854495	-1.428232	-0.643189
H	-7.289671	-1.656350	0.323163
H	-5.828626	-2.405422	0.955966
H	-5.137403	-3.010436	-1.398671
H	-6.607540	-2.236785	-2.012126
H	-6.718242	-3.666874	-0.990014

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	1.377367
O1	C16	1.352450
O2	C21	1.434761
O2	C17	1.331571
O3	C16	1.204417
O4	C17	1.210092
N5	H27	1.009787
N5	C7	1.393690
N5	C17	1.358759
N6	H28	1.010076
N6	C13	1.401532
N6	C16	1.350578
C7	C9	1.394093
C7	C10	1.396456
C8	C11	1.384385
C8	C9	1.385316
C9	H23	1.078201
C10	H24	1.083221
C10	C12	1.382643
C11	H25	1.080451
C11	C12	1.386704
C12	H26	1.081785
C13	C14	1.393543
C13	C15	1.393606
C14	H29	1.083612
C14	C18	1.385600
C15	C19	1.387105
C15	H30	1.079442
C18	H31	1.082145
C18	C20	1.387763
C19	H32	1.082369
C19	C20	1.387508
C20	H33	1.081930
C21	H35	1.090972
C21	H34	1.089150
C21	C22	1.510426
C22	H36	1.089670
C22	H37	1.090456
C22	H38	1.090722

Solvation input


CPCM Dielectric	-0.03424241Eh
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	-1029.91189081	Eh
Nuclear Repulsion	1635.98456599	Eh
Electronic Energy	-2665.89645680	Eh
One Electron Energy	-4651.36907417	Eh
Two Electron Energy	1985.47261736	Eh
Potential Energy	-2055.51647374	Eh
Kinetic Energy	1025.60458293	Eh
Virial Ratio	2.00419977
Dispersion correction	-0.014048448	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-8.42232	7.08184	-1.34047
y	-7.10630	7.03788	-0.06842
z	-2.51127	3.24346	0.73218
μ [Debye]			3.88625

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1029.91189081	Eh
Final Single Point Energy	-1029.92593926
CPCM Dielectric	-0.03424241	Eh
Nuclear Repulsion	1635.98456599	Eh
Dispersion correction	-0.014048448	Eh

Report data

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