phenmedipham_CONF42_octanol

Title:	phenmedipham_CONF42_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/402733
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_CONF42_octanol
O	-0.282227	-1.799983	0.595230
O	-0.890939	-0.336709	-1.010291
O	5.090732	2.019165	0.114135
O	3.057116	1.697837	1.013310
N	-2.294367	-0.918770	0.705669
N	4.086366	0.102505	-0.270303
C	-3.438524	-0.150592	0.461999
C	-4.666793	1.632837	-0.618319
C	-3.494950	0.896391	-0.455235
C	3.150308	-0.929335	-0.294773
C	0.994680	-1.895109	0.079438
C	-4.569043	-0.458808	1.220388
C	-5.787347	1.314734	0.141671
C	1.848826	-0.809108	0.186007
C	-5.730712	0.273446	1.057096
C	-4.691855	2.782103	-1.582458
C	3.561329	-2.140674	-0.859166
C	1.383023	-3.097941	-0.476645
C	2.686842	-3.207235	-0.941728
C	-1.146084	-0.947778	-0.003394
C	3.989720	1.307987	0.347997
C	5.151147	3.316878	0.699775
H	-2.631870	1.157430	-1.047973
H	-4.538654	-1.272968	1.934993
H	-6.703173	1.880309	0.021082
H	1.498833	0.105066	0.638482
H	-6.602008	0.024680	1.649142
H	-2.344513	-1.537101	1.502890
H	4.573453	-2.245885	-1.230806
H	0.691947	-3.927678	-0.541207
H	-5.702327	2.992979	-1.931776
H	-4.315345	3.693334	-1.112040
H	-4.067556	2.591203	-2.455435
H	3.024354	-4.137835	-1.377973
H	4.953198	-0.082444	-0.753959
H	6.101078	3.739587	0.384083
H	5.126899	3.269344	1.788562
H	4.342351	3.957321	0.347440

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	1.353090
O1	C11	1.380428
O2	C20	1.205133
O3	C21	1.331425
O3	C22	1.425020
O4	C21	1.210113
N5	H28	1.010153
N5	C7	1.399488
N5	C20	1.349876
N6	C21	1.358242
N6	H35	1.009716
N6	C10	1.393376
C7	C12	1.395788
C7	C9	1.393081
C8	C9	1.393616
C8	C13	1.390833
C8	C16	1.500335
C9	H23	1.079068
C10	C14	1.392645
C10	C17	1.398149
C11	C14	1.385756
C11	C18	1.380885
C12	C15	1.382872
C12	H24	1.083716
C13	C15	1.387621
C13	H25	1.083122
C14	H26	1.078398
C15	H27	1.082386
C16	H32	1.092426
C16	H31	1.089746
C16	H33	1.090083
C17	H29	1.083319
C17	C19	1.381701
C18	H30	1.081766
C18	C19	1.388593
C19	H34	1.081777
C22	H37	1.090094
C22	H36	1.086606
C22	H38	1.090164

Solvation input


CPCM Dielectric	-0.03508694Eh
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	-1029.91072912	Eh
Nuclear Repulsion	1663.41644019	Eh
Electronic Energy	-2693.32716931	Eh
One Electron Energy	-4706.64440837	Eh
Two Electron Energy	2013.31723906	Eh
Potential Energy	-2055.51085516	Eh
Kinetic Energy	1025.60012604	Eh
Virial Ratio	2.00420301
Dispersion correction	-0.014100888	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-6.11341	7.17071	1.05730
y	9.65697	-10.17362	-0.51665
z	-2.17883	2.50392	0.32509
μ [Debye]			3.10319

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1029.91072912	Eh
Final Single Point Energy	-1029.92483001
CPCM Dielectric	-0.03508694	Eh
Nuclear Repulsion	1663.41644019	Eh
Dispersion correction	-0.014100888	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License