desmedipham_CONF19_octanol

Title:	desmedipham_CONF19_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/402886
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_CONF19_octanol
O	1.117807	0.116540	0.810960
O	-5.536417	-1.215956	-0.090848
O	2.227432	0.719916	-1.065693
O	-5.275691	0.984840	-0.467131
N	-3.507925	-0.384132	0.036680
N	3.262488	-0.332774	0.686953
C	-2.424675	0.492816	0.059400
C	-0.054059	0.727541	0.418502
C	-1.178315	-0.071565	0.347072
C	-2.508601	1.864988	-0.175515
C	-0.120757	2.094018	0.195307
C	-1.358196	2.637941	-0.104665
C	4.594770	-0.444095	0.273375
C	5.443460	-1.167787	1.114789
C	5.114354	0.124333	-0.888983
C	2.220060	0.220314	0.030147
C	-4.817678	-0.102682	-0.199516
C	6.782913	-1.321157	0.804521
C	6.461524	-0.039759	-1.186664
C	7.304170	-0.757382	-0.352456
C	-6.953042	-1.111753	-0.304054
C	-7.544910	-2.484855	-0.113641
H	-1.088139	-1.135451	0.534033
H	-3.447882	2.341009	-0.402743
H	0.754714	2.724461	0.267978
H	-1.436710	3.702359	-0.282734
H	-3.293731	-1.348657	0.244560
H	3.058215	-0.723016	1.596084
H	5.050277	-1.613762	2.021096
H	4.493689	0.693927	-1.561818
H	7.419725	-1.885587	1.473356
H	6.852737	0.409184	-2.090700
H	8.351480	-0.875023	-0.597338
H	-7.148826	-0.740573	-1.312116
H	-7.382810	-0.403409	0.407172
H	-8.622902	-2.430634	-0.266849
H	-7.372030	-2.863460	0.894226
H	-7.143651	-3.202207	-0.830100

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	1.354769
O1	C8	1.378628
O2	C21	1.436364
O2	C17	1.329576
O3	C16	1.204376
O4	C17	1.209999
N5	C7	1.393910
N5	C17	1.360315
N5	H27	1.009654
N6	C13	1.399434
N6	H28	1.010216
N6	C16	1.350539
C7	C10	1.394663
C7	C9	1.398104
C8	C11	1.386190
C8	C9	1.381168
C9	H23	1.083946
C10	C12	1.387771
C10	H24	1.077255
C11	H25	1.081290
C11	C12	1.384590
C12	H26	1.082062
C13	C14	1.397134
C13	C15	1.394329
C14	C18	1.383446
C14	H29	1.083918
C15	C19	1.389391
C15	H30	1.078132
C18	H31	1.082336
C18	C20	1.388577
C19	H32	1.082533
C19	C20	1.385979
C20	H33	1.081973
C21	H35	1.091922
C21	C22	1.507307
C21	H34	1.091923
C22	H37	1.090424
C22	H38	1.090374
C22	H36	1.090174

Solvation input


CPCM Dielectric	-0.03467730Eh
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	-1029.91290195	Eh
Nuclear Repulsion	1610.36217076	Eh
Electronic Energy	-2640.27507271	Eh
One Electron Energy	-4599.57557470	Eh
Two Electron Energy	1959.30050198	Eh
Potential Energy	-2055.48466949	Eh
Kinetic Energy	1025.57176755	Eh
Virial Ratio	2.00423289
Dispersion correction	-0.013608152	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-10.27525	10.27435	-0.00090
y	-6.90000	5.01127	-1.88874
z	0.26914	1.27526	1.54440
μ [Debye]			6.20141

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1029.91290195	Eh
Final Single Point Energy	-1029.9265101
CPCM Dielectric	-0.0346773	Eh
Nuclear Repulsion	1610.36217076	Eh
Dispersion correction	-0.013608152	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License