phenmedipham_CONF20_octanol

Title:	phenmedipham_CONF20_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/402739
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
phenmedipham_CONF20_octanol
O	-0.413604	-0.287841	0.790204
O	-1.563361	-0.203672	-1.154343
O	6.164710	1.553598	0.719400
O	6.016328	-0.284812	-0.563856
N	-2.573134	0.068248	0.886642
N	4.174495	0.682049	0.401100
C	-3.930800	0.208645	0.579469
C	-5.845905	0.119839	-0.896642
C	-4.475039	-0.003747	-0.687625
C	3.132840	-0.159009	0.014209
C	0.777395	-0.624377	0.187892
C	-4.771045	0.554463	1.636911
C	-6.674863	0.462403	0.168811
C	1.863751	0.170655	0.495960
C	-6.133567	0.677659	1.425901
C	-6.430535	-0.130440	-2.255641
C	3.279281	-1.281247	-0.800675
C	0.905912	-1.752004	-0.608230
C	2.166008	-2.055093	-1.095849
C	-1.536987	-0.147986	0.048517
C	5.498370	0.567848	0.119707
C	7.576878	1.580845	0.532275
H	-3.843735	-0.273152	-1.520324
H	-4.359275	0.724586	2.624831
H	-7.743069	0.557893	0.015015
H	1.725648	1.039707	1.128859
H	-6.776373	0.944149	2.255017
H	-2.343000	0.124946	1.868287
H	4.239277	-1.565229	-1.198412
H	0.061696	-2.388688	-0.832266
H	-5.659095	-0.311388	-3.003164
H	-7.090244	-1.000232	-2.245109
H	-7.028538	0.717364	-2.593453
H	2.291329	-2.928480	-1.722175
H	3.915410	1.453616	0.998596
H	7.932224	2.443029	1.090367
H	7.843332	1.702630	-0.517786
H	8.053535	0.682446	0.925233

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	C20	1.353384
O1	C11	1.376414
O2	C20	1.204437
O3	C21	1.332420
O3	C22	1.424772
O4	C21	1.209367
N5	C20	1.350115
N5	C7	1.399044
N5	H28	1.009853
N6	C21	1.358260
N6	H35	1.009674
N6	C10	1.393595
C7	C12	1.394197
C7	C9	1.395290
C8	C13	1.392735
C8	C9	1.392205
C8	C16	1.500437
C9	H23	1.079125
C10	C14	1.396907
C10	C17	1.394596
C11	C18	1.386315
C11	C14	1.380996
C12	C15	1.384257
C12	H24	1.083735
C13	C15	1.385501
C13	H25	1.083437
C14	H26	1.083921
C15	H27	1.082428
C16	H31	1.089336
C16	H32	1.091726
C16	H33	1.091099
C17	H29	1.077234
C17	C19	1.387567
C18	H30	1.080860
C18	C19	1.384730
C19	H34	1.082033
C22	H38	1.090293
C22	H37	1.090164
C22	H36	1.086784

Solvation input


CPCM Dielectric	-0.03419032Eh
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	-1029.90983106	Eh
Nuclear Repulsion	1620.82336677	Eh
Electronic Energy	-2650.73319782	Eh
One Electron Energy	-4620.65133996	Eh
Two Electron Energy	1969.91814213	Eh
Potential Energy	-2055.50251979	Eh
Kinetic Energy	1025.59268873	Eh
Virial Ratio	2.00420941
Dispersion correction	-0.013848327	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-8.15330	7.87462	-0.27868
y	1.66299	-0.64396	1.01903
z	-2.46951	4.46085	1.99134
μ [Debye]			5.72977

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1029.90983106	Eh
Final Single Point Energy	-1029.92367938
CPCM Dielectric	-0.03419032	Eh
Nuclear Repulsion	1620.82336677	Eh
Dispersion correction	-0.013848327	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License