desmedipham_CONF24_octanol

Title:	desmedipham_CONF24_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/402884
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_CONF24_octanol
O	0.903222	1.128974	1.072853
O	-5.036259	-1.074930	-0.758330
O	1.667813	0.708299	-1.003680
O	-3.023496	-1.512911	0.149631
N	-3.634571	0.595684	-0.498073
N	2.832988	0.091615	0.872741
C	-2.505317	1.352163	-0.194683
C	-0.254378	1.671648	0.547075
C	-1.312835	0.817393	0.290748
C	-2.594385	2.730773	-0.409230
C	-0.323704	3.034880	0.341125
C	-1.517176	3.554696	-0.141542
C	3.981231	-0.520894	0.360861
C	4.880051	-1.034924	1.298400
C	4.273101	-0.643564	-0.997648
C	1.804184	0.639085	0.191988
C	-3.824631	-0.738527	-0.323089
C	6.046481	-1.657477	0.889710
C	5.447953	-1.271073	-1.390913
C	6.341304	-1.780745	-0.461520
C	-5.444753	-2.443076	-0.612880
C	-5.953898	-2.741643	0.777331
H	-1.197139	-0.239031	0.474690
H	-3.515696	3.159033	-0.785852
H	0.522720	3.674172	0.554528
H	-1.608049	4.618812	-0.314242
H	-4.411793	1.108251	-0.889028
H	2.764417	0.117101	1.880249
H	4.662957	-0.947553	2.356934
H	3.604480	-0.260814	-1.751627
H	6.726665	-2.047849	1.635747
H	5.660168	-1.358253	-2.448946
H	7.252392	-2.267215	-0.783881
H	-4.630909	-3.113668	-0.892669
H	-6.240235	-2.567306	-1.346097
H	-6.784351	-2.088231	1.047212
H	-5.174956	-2.644491	1.533518
H	-6.317651	-3.769726	0.809386

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	C16	1.351905
O1	C8	1.382380
O2	C17	1.330656
O2	C21	1.435217
O3	C16	1.205408
O4	C17	1.210352
N5	C17	1.358993
N5	H27	1.009775
N5	C7	1.392667
N6	C13	1.398446
N6	H28	1.010160
N6	C16	1.349661
C7	C9	1.394143
C7	C10	1.398045
C8	C11	1.380443
C8	C9	1.384119
C9	H23	1.078542
C10	H24	1.083543
C10	C12	1.382348
C11	H25	1.081974
C11	C12	1.388363
C12	H26	1.081862
C13	C14	1.396812
C13	C15	1.394913
C14	C18	1.383893
C14	H29	1.084093
C15	C19	1.388777
C15	H30	1.077978
C18	C20	1.388502
C18	H31	1.082410
C19	C20	1.386223
C19	H32	1.082622
C20	H33	1.081966
C21	H35	1.088959
C21	H34	1.091017
C21	C22	1.510317
C22	H37	1.089958
C22	H36	1.090612
C22	H38	1.091008

Solvation input


CPCM Dielectric	-0.03514299Eh
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	-1029.91316430	Eh
Nuclear Repulsion	1651.50060758	Eh
Electronic Energy	-2681.41377188	Eh
One Electron Energy	-4682.60607053	Eh
Two Electron Energy	2001.19229865	Eh
Potential Energy	-2055.51397134	Eh
Kinetic Energy	1025.60080704	Eh
Virial Ratio	2.00420471
Dispersion correction	-0.014122730	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-8.27668	7.04742	-1.22927
y	-8.12878	8.52831	0.39954
z	1.02254	-0.24982	0.77273
μ [Debye]			3.82778

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1029.9131643	Eh
Final Single Point Energy	-1029.92728703
CPCM Dielectric	-0.03514299	Eh
Nuclear Repulsion	1651.50060758	Eh
Dispersion correction	-0.014122730	Eh

Report data

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