phenmedipham_CONF16_octanol

Title:	phenmedipham_CONF16_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/402741
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_CONF16_octanol
O	-0.157409	-0.406558	0.825624
O	-1.425504	-0.810354	-1.001256
O	6.120067	1.261647	-0.096974
O	4.010467	1.925527	0.303136
N	-2.255148	0.228864	0.865784
N	4.527562	-0.244587	-0.221003
C	-3.595652	0.466425	0.541546
C	-5.613445	0.117272	-0.747162
C	-4.265092	-0.148618	-0.514061
C	3.294971	-0.891098	-0.162835
C	0.951570	-1.041783	0.310118
C	-4.287200	1.351513	1.369756
C	-6.292018	1.000028	0.086781
C	2.110803	-0.284610	0.254321
C	-5.625896	1.610439	1.139562
C	-6.312085	-0.533593	-1.904374
C	3.275448	-2.237377	-0.534406
C	0.917808	-2.379539	-0.042454
C	2.100701	-2.963426	-0.471143
C	-1.307300	-0.371747	0.114558
C	4.809210	1.061313	0.022455
C	6.592408	2.588465	0.118212
H	-3.754245	-0.846307	-1.160369
H	-3.776643	1.832585	2.195701
H	-7.341461	1.207939	-0.082436
H	2.075417	0.752216	0.549737
H	-6.153629	2.294748	1.791363
H	-1.952384	0.590965	1.758739
H	4.187254	-2.720117	-0.864979
H	0.009616	-2.961940	0.025469
H	-5.916328	-1.528531	-2.108357
H	-7.382816	-0.628831	-1.724816
H	-6.188448	0.054917	-2.816298
H	2.107533	-4.006989	-0.756192
H	5.312889	-0.829442	-0.467634
H	6.352208	2.946637	1.119679
H	6.192486	3.282966	-0.621250
H	7.672779	2.538030	0.009466

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	1.352433
O1	C11	1.378075
O2	C20	1.204736
O3	C22	1.424731
O3	C21	1.331444
O4	C21	1.209809
N5	C7	1.399470
N5	H28	1.010026
N5	C20	1.350367
N6	C21	1.357929
N6	H35	1.009763
N6	C10	1.393069
C7	C12	1.395547
C7	C9	1.393102
C8	C13	1.391108
C8	C9	1.393947
C8	C16	1.500288
C9	H23	1.079559
C10	C14	1.394310
C10	C17	1.396751
C11	C14	1.385729
C11	C18	1.383849
C12	C15	1.382801
C12	H24	1.083644
C13	C15	1.387324
C13	H25	1.083140
C14	H26	1.078671
C15	H27	1.082416
C16	H33	1.092353
C16	H32	1.089851
C16	H31	1.090016
C17	H29	1.083377
C17	C19	1.382454
C18	H30	1.081026
C18	C19	1.387060
C19	H34	1.081815
C22	H36	1.090376
C22	H37	1.090446
C22	H38	1.087001

Solvation input


CPCM Dielectric	-0.03424337Eh
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	-1029.91053144	Eh
Nuclear Repulsion	1637.71216140	Eh
Electronic Energy	-2667.62269284	Eh
One Electron Energy	-4654.91457729	Eh
Two Electron Energy	1987.29188446	Eh
Potential Energy	-2055.50278833	Eh
Kinetic Energy	1025.59225690	Eh
Virial Ratio	2.00421052
Dispersion correction	-0.013921883	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-7.93128	9.18967	1.25839
y	1.81568	-2.15273	-0.33705
z	-3.01900	3.79892	0.77992
μ [Debye]			3.85937

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1029.91053144	Eh
Final Single Point Energy	-1029.92445332
CPCM Dielectric	-0.03424337	Eh
Nuclear Repulsion	1637.7121614	Eh
Dispersion correction	-0.013921883	Eh

Report data

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