phenmedipham_CONF44_octanol

Title:	phenmedipham_CONF44_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/402731
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_CONF44_octanol
O	-0.288219	-1.489573	-0.741477
O	-0.751061	-0.383200	1.167988
O	5.384067	1.799465	0.126925
O	3.225497	1.851536	-0.493421
N	-2.255586	-0.524732	-0.555735
N	4.253524	-0.083425	0.178509
C	-3.348101	0.218235	-0.095607
C	-5.630042	0.917423	-0.556307
C	-4.489816	0.200115	-0.896913
C	3.233371	-1.028613	0.100322
C	0.995045	-1.763132	-0.311259
C	-3.349231	0.969370	1.079461
C	-5.621557	1.664015	0.618946
C	1.926438	-0.737551	-0.283787
C	-4.489676	1.682131	1.418486
C	-6.829098	0.899896	-1.457065
C	3.569744	-2.344229	0.434618
C	1.308423	-3.066363	0.019957
C	2.618043	-3.344735	0.388581
C	-1.080929	-0.751557	0.069275
C	4.195043	1.244830	-0.098910
C	5.496395	3.198168	-0.120842
H	-4.487587	-0.386687	-1.810058
H	-2.487413	1.010970	1.725045
H	-6.498802	2.228867	0.909396
H	1.630422	0.260479	-0.565775
H	-4.487921	2.263128	2.331957
H	-2.362895	-0.940210	-1.470155
H	4.584391	-2.582696	0.730428
H	0.556840	-3.843662	-0.015046
H	-6.674271	1.540443	-2.328059
H	-7.039137	-0.102819	-1.830693
H	-7.720437	1.259212	-0.943717
H	2.898141	-4.355902	0.651686
H	5.147378	-0.432895	0.492373
H	4.823766	3.775427	0.513834
H	5.304287	3.439435	-1.166523
H	6.523195	3.459617	0.120661

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	1.352914
O1	C11	1.380829
O2	C20	1.204853
O3	C21	1.331315
O3	C22	1.424913
O4	C21	1.209856
N5	C20	1.349780
N5	C7	1.399038
N5	H28	1.010100
N6	C21	1.358176
N6	C10	1.392913
N6	H35	1.009760
C7	C9	1.394967
C7	C12	1.394629
C8	C16	1.499802
C8	C13	1.392369
C8	C9	1.389481
C9	H23	1.085438
C10	C14	1.392958
C10	C17	1.398480
C11	C14	1.385664
C11	C18	1.380696
C12	H24	1.077608
C12	C15	1.386932
C13	H25	1.083041
C13	C15	1.385910
C14	H26	1.078521
C15	H27	1.082585
C16	H31	1.092201
C16	H33	1.089550
C16	H32	1.090482
C17	C19	1.381617
C17	H29	1.083457
C18	H30	1.081802
C18	C19	1.388697
C19	H34	1.081729
C22	H37	1.090213
C22	H38	1.086737
C22	H36	1.090170

Solvation input


CPCM Dielectric	-0.03569170Eh
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	-1029.91106223	Eh
Nuclear Repulsion	1653.85492466	Eh
Electronic Energy	-2683.76598689	Eh
One Electron Energy	-4687.46505614	Eh
Two Electron Energy	2003.69906925	Eh
Potential Energy	-2055.51217415	Eh
Kinetic Energy	1025.60111192	Eh
Virial Ratio	2.00420237
Dispersion correction	-0.014032822	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-9.56365	10.44425	0.88060
y	6.10511	-6.78140	-0.67630
z	-2.32657	1.41653	-0.91004
μ [Debye]			3.64906

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1029.91106223	Eh
Final Single Point Energy	-1029.92509505
CPCM Dielectric	-0.0356917	Eh
Nuclear Repulsion	1653.85492466	Eh
Dispersion correction	-0.014032822	Eh

Report data

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