propisochlor_CONF118_octanol

Title:	propisochlor_CONF118_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/366210
Program:	Orca 5.0.2 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C15H22ClNO2
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

41
propisochlor_CONF118_octanol
Cl	1.275863	2.872574	2.240236
O	-2.184233	-0.471541	-1.259306
O	-0.803492	2.391564	0.306981
N	-0.080750	0.444605	-0.599893
C	0.891378	-0.600856	-0.645651
C	0.761554	-1.731774	0.166877
C	1.936687	-0.478877	-1.573712
C	-1.144213	0.392639	-1.591752
C	-0.330531	-1.887379	1.193443
C	1.695264	-2.756661	0.013844
C	-3.136999	-0.011996	-0.299649
C	2.849970	-1.519019	-1.686159
C	0.010125	1.491667	0.262420
C	2.724849	-2.656558	-0.903326
C	2.071727	0.735776	-2.443392
C	0.190525	-2.181221	2.596896
C	-3.989109	1.127714	-0.835961
C	-3.984403	-1.214935	0.063890
C	1.227054	1.454458	1.173728
H	-0.717084	0.000381	-2.514653
H	-1.482490	1.411045	-1.788688
H	-0.949190	-0.993062	1.233344
H	-0.993766	-2.699122	0.881742
H	1.607568	-3.650240	0.619850
H	-2.619247	0.330489	0.604784
H	3.663586	-1.437988	-2.396750
H	3.436823	-3.465541	-1.007190
H	1.357533	0.717799	-3.270404
H	1.903518	1.664891	-1.898125
H	3.067393	0.786045	-2.882310
H	0.737621	-3.122604	2.648951
H	-0.640796	-2.249948	3.299619
H	0.855435	-1.391697	2.950778
H	-3.411964	2.031706	-1.031376
H	-4.498197	0.839358	-1.757561
H	-4.749966	1.393120	-0.101100
H	-4.534647	-1.588992	-0.802232
H	-4.711314	-0.944728	0.829882
H	-3.375120	-2.029478	0.458503
H	2.147631	1.438116	0.590378
H	1.216893	0.564842	1.801792

Atom		x	y	z	BASIS SET
Atom		x	y	z	TYPE	(Primitive) / [Contracted]

MOLECULAR INFO


Multiplicity	1
Charge	0

Bond distances

Atom1	Atom2	Distance
Cl1	C19	1.775070
O2	C11	1.428246
O2	C8	1.392469
O3	C13	1.213990
N4	C13	1.359478
N4	C8	1.455142
N4	C5	1.428326
C5	C7	1.403156
C5	C6	1.398582
C6	C10	1.394857
C6	C9	1.506884
C7	C15	1.499987
C7	C12	1.388750
C8	H20	1.089978
C8	H21	1.091039
C9	H22	1.088179
C9	H23	1.093602
C9	C16	1.525622
C10	C14	1.382486
C10	H24	1.083244
C11	C18	1.515690
C11	C17	1.520744
C11	H25	1.096979
C12	H26	1.083271
C12	C14	1.386534
C13	C19	1.520784
C14	H27	1.082658
C15	H30	1.089278
C15	H29	1.090351
C15	H28	1.092861
C16	H33	1.091186
C16	H31	1.090058
C16	H32	1.090705
C17	H36	1.090580
C17	H34	1.090177
C17	H35	1.091635
C18	H38	1.090025
C18	H39	1.091066
C18	H37	1.092179
C19	H41	1.089029
C19	H40	1.089966

Solvation input


CPCM Dielectric	-0.02748670Eh
Parameters:
Epsilon	9.8629
Refrac	1.4295
Epsilon function type	CPCM
Radii (Å):
Cl	2.3800
O	1.6280
N	1.8900
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-1250.37168558	Eh
Nuclear Repulsion	1689.17937227	Eh
Electronic Energy	-2939.55105785	Eh
One Electron Energy	-5065.66881244	Eh
Two Electron Energy	2126.11775459	Eh
Potential Energy	-2496.41117558	Eh
Kinetic Energy	1246.03949000	Eh
Virial Ratio	2.00347677
Dispersion correction	-0.023393082	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-13.99045	14.82763	0.83719
y	-16.00853	14.29487	-1.71366
z	-6.20549	5.54298	-0.66251
μ [Debye]			5.13194

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1250.37168558	Eh
Final Single Point Energy	-1250.39507866
CPCM Dielectric	-0.0274867	Eh
Nuclear Repulsion	1689.17937227	Eh
Dispersion correction	-0.023393082	Eh

Report data

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