desmedipham_CONF7_octanol

Title:	desmedipham_CONF7_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/402881
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_CONF7_octanol
O	0.835570	0.470968	-0.964163
O	-5.581294	-0.618706	0.042625
O	1.966690	0.857077	0.951559
O	-3.576846	-1.437134	-0.579571
N	-3.853950	0.730769	0.103827
N	2.879062	-0.325116	-0.781306
C	-2.585027	1.282974	-0.053938
C	-0.242999	1.221898	-0.543830
C	-1.448695	0.554522	-0.406671
C	-2.469999	2.656100	0.173382
C	-0.115932	2.584131	-0.338421
C	-1.250064	3.290906	0.030539
C	4.144115	-0.638670	-0.264226
C	4.747099	-1.816164	-0.702883
C	4.830246	0.195757	0.616363
C	1.913500	0.378511	-0.152502
C	-4.271538	-0.530722	-0.179348
C	6.017598	-2.156974	-0.267596
C	6.096662	-0.163702	1.054496
C	6.699041	-1.335397	0.619361
C	-6.219056	-1.887881	-0.156907
C	-6.047258	-2.807452	1.028781
H	-1.485324	-0.509222	-0.581632
H	-3.343437	3.231399	0.455649
H	0.831808	3.088275	-0.469336
H	-1.183551	4.356526	0.204514
H	-4.568633	1.371601	0.417186
H	2.634972	-0.749836	-1.664531
H	4.218951	-2.468963	-1.387809
H	4.399408	1.126621	0.952536
H	6.470795	-3.074569	-0.619675
H	6.620305	0.492924	1.737358
H	7.689310	-1.602424	0.963938
H	-5.860798	-2.351971	-1.076899
H	-7.270240	-1.641121	-0.299093
H	-6.420657	-2.349039	1.945146
H	-5.007562	-3.095440	1.181919
H	-6.621154	-3.719068	0.857000

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	1.379814
O1	C16	1.352507
O2	C17	1.331343
O2	C21	1.434350
O3	C16	1.204494
O4	C17	1.210107
N5	C17	1.358649
N5	H27	1.009768
N5	C7	1.392834
N6	H28	1.009977
N6	C13	1.402158
N6	C16	1.350109
C7	C9	1.395103
C7	C10	1.396560
C8	C11	1.383480
C8	C9	1.384885
C9	H23	1.078659
C10	H24	1.083299
C10	C12	1.382615
C11	H25	1.081439
C11	C12	1.386332
C12	H26	1.081775
C13	C14	1.393737
C13	C15	1.393729
C14	H29	1.083610
C14	C18	1.385566
C15	C19	1.387437
C15	H30	1.079417
C18	H31	1.082279
C18	C20	1.387821
C19	H32	1.082433
C19	C20	1.387470
C20	H33	1.081975
C21	H34	1.090923
C21	H35	1.089080
C21	C22	1.510292
C22	H37	1.089659
C22	H36	1.090548
C22	H38	1.090830

Solvation input


CPCM Dielectric	-0.03490736Eh
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	-1029.91218392	Eh
Nuclear Repulsion	1638.76844347	Eh
Electronic Energy	-2668.68062739	Eh
One Electron Energy	-4657.01153856	Eh
Two Electron Energy	1988.33091116	Eh
Potential Energy	-2055.51329538	Eh
Kinetic Energy	1025.60111146	Eh
Virial Ratio	2.00420346
Dispersion correction	-0.014114062	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-8.11227	6.92397	-1.18830
y	-7.21510	7.37821	0.16311
z	2.95289	-3.65862	-0.70573
μ [Debye]			3.53732

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1029.91218392	Eh
Final Single Point Energy	-1029.92629798
CPCM Dielectric	-0.03490736	Eh
Nuclear Repulsion	1638.76844347	Eh
Dispersion correction	-0.014114062	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License