desmedipham_CONF17_octanol

Title:	desmedipham_CONF17_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/402887
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_CONF17_octanol
O	0.890816	0.333907	-0.846957
O	-5.503517	-0.815621	0.068950
O	2.098078	0.946998	0.962670
O	-3.419615	-1.647075	-0.069850
N	-3.831657	0.604937	-0.008650
N	2.956596	-0.391495	-0.683697
C	-2.560064	1.164008	-0.111108
C	-0.196225	1.103609	-0.492489
C	-1.401403	0.431764	-0.367752
C	-2.470698	2.550165	0.034737
C	-0.092118	2.477313	-0.361075
C	-1.251077	3.189295	-0.090288
C	4.259401	-0.618822	-0.220724
C	4.882822	-1.801599	-0.616330
C	4.962582	0.298201	0.558190
C	2.005168	0.354766	-0.081992
C	-4.180565	-0.708220	-0.010572
C	6.189821	-2.064941	-0.240890
C	6.267824	0.016656	0.936177
C	6.890546	-1.158880	0.542885
C	-6.062213	-2.137272	0.099000
C	-7.562970	-1.996652	0.080710
H	-1.420790	-0.639616	-0.490536
H	-3.362190	3.130819	0.238778
H	0.852684	2.988951	-0.480718
H	-1.202856	4.264443	0.019458
H	-4.589499	1.264467	0.088157
H	2.678108	-0.906587	-1.506507
H	4.341624	-2.519064	-1.221765
H	4.515499	1.232724	0.860869
H	6.657404	-2.987421	-0.559792
H	6.804738	0.738117	1.538491
H	7.910582	-1.364228	0.839418
H	-5.730206	-2.656195	1.000878
H	-5.717825	-2.707317	-0.765988
H	-7.910741	-1.506110	-0.829009
H	-7.928706	-1.435563	0.941240
H	-8.013237	-2.988764	0.115701

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	1.378313
O1	C16	1.351809
O2	C17	1.329684
O2	C21	1.435202
O3	C16	1.204446
O4	C17	1.209962
N5	C17	1.358721
N5	H27	1.009295
N5	C7	1.392841
N6	H28	1.009897
N6	C13	1.401186
N6	C16	1.350618
C7	C9	1.394469
C7	C10	1.396670
C8	C11	1.383897
C8	C9	1.385420
C9	H23	1.078567
C10	H24	1.083305
C10	C12	1.382604
C11	H25	1.081082
C11	C12	1.386878
C12	H26	1.081810
C13	C14	1.394317
C13	C15	1.393593
C14	H29	1.083606
C14	C18	1.385118
C15	C19	1.387731
C15	H30	1.079273
C18	H31	1.082267
C18	C20	1.387900
C19	H32	1.082388
C19	C20	1.387208
C20	H33	1.081930
C21	C22	1.507442
C21	H34	1.092197
C21	H35	1.091677
C22	H37	1.090457
C22	H38	1.090069
C22	H36	1.090488

Solvation input


CPCM Dielectric	-0.03524712Eh
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	-1029.91283882	Eh
Nuclear Repulsion	1628.01720901	Eh
Electronic Energy	-2657.93004782	Eh
One Electron Energy	-4635.40203804	Eh
Two Electron Energy	1977.47199021	Eh
Potential Energy	-2055.51407896	Eh
Kinetic Energy	1025.60124014	Eh
Virial Ratio	2.00420397
Dispersion correction	-0.013753279	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-11.30156	9.94462	-1.35694
y	-5.28648	5.40259	0.11611
z	0.41107	-1.48213	-1.07106
μ [Debye]			4.40395

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1029.91283882	Eh
Final Single Point Energy	-1029.9265921
CPCM Dielectric	-0.03524712	Eh
Nuclear Repulsion	1628.01720901	Eh
Dispersion correction	-0.013753279	Eh

Report data

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