propisochlor_CONF77_octanol

Title:	propisochlor_CONF77_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/366172
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_CONF77_octanol
Cl	1.847122	2.827766	1.497127
O	-2.370216	-0.351643	-1.088223
O	-1.031681	2.137098	0.693047
N	-0.187748	0.307776	-0.333404
C	0.850668	-0.667743	-0.466917
C	0.719572	-1.926547	0.124677
C	1.966819	-0.334496	-1.247288
C	-1.207312	0.349252	-1.382774
C	-0.466761	-2.329117	0.959410
C	1.755379	-2.843379	-0.052869
C	-3.479541	0.367910	-0.540697
C	2.976444	-1.277354	-1.397786
C	-0.172497	1.277783	0.614025
C	2.874551	-2.524836	-0.800700
C	2.083376	1.009268	-1.903777
C	-0.276452	-2.055816	2.447858
C	-4.675344	0.156119	-1.450604
C	-3.756500	-0.106268	0.874361
C	0.967678	1.273317	1.619946
H	-0.762906	-0.123512	-2.258851
H	-1.416176	1.393430	-1.629706
H	-1.369552	-1.832911	0.609952
H	-0.632980	-3.399538	0.819054
H	1.672085	-3.824548	0.399897
H	-3.244310	1.436136	-0.517238
H	3.847896	-1.032172	-1.992633
H	3.667384	-3.251247	-0.926771
H	2.144286	1.819367	-1.175104
H	2.981230	1.059962	-2.518007
H	1.232677	1.227530	-2.551515
H	0.622884	-2.539155	2.832482
H	-1.126149	-2.436576	3.016404
H	-0.196365	-0.989761	2.660743
H	-4.479236	0.531645	-2.456306
H	-4.936639	-0.901571	-1.525879
H	-5.546661	0.686760	-1.064307
H	-4.021462	-1.165494	0.892417
H	-4.592264	0.450674	1.300861
H	-2.896650	0.041666	1.529187
H	1.691760	0.474388	1.499200
H	0.547283	1.217473	2.623078

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	1.790201
O2	C8	1.389374
O2	C11	1.431134
O3	C13	1.217729
N4	C13	1.356012
N4	C5	1.431003
N4	C8	1.463697
C5	C6	1.397053
C5	C7	1.402079
C6	C10	1.394632
C6	C9	1.505400
C7	C12	1.389595
C7	C15	1.500088
C8	H21	1.093118
C8	H20	1.090190
C9	C16	1.525250
C9	H22	1.087829
C9	H23	1.092305
C10	H24	1.083802
C10	C14	1.383209
C11	H25	1.094071
C11	C17	1.517475
C11	C18	1.517874
C12	H26	1.083229
C12	C14	1.386761
C13	C19	1.520492
C14	H27	1.082659
C15	H28	1.091300
C15	H30	1.091280
C15	H29	1.089032
C16	H33	1.090049
C16	H32	1.090966
C16	H31	1.091035
C17	H36	1.090871
C17	H34	1.091290
C17	H35	1.092085
C18	H39	1.090882
C18	H37	1.092012
C18	H38	1.091141
C19	H40	1.084971
C19	H41	1.089093

Solvation input


CPCM Dielectric	-0.02371693Eh
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	-1250.36795374	Eh
Nuclear Repulsion	1693.27646258	Eh
Electronic Energy	-2943.64441633	Eh
One Electron Energy	-5074.11574739	Eh
Two Electron Energy	2130.47133106	Eh
Potential Energy	-2496.40166754	Eh
Kinetic Energy	1246.03371380	Eh
Virial Ratio	2.00347843
Dispersion correction	-0.023992543	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-17.85558	18.33635	0.48077
y	-14.65693	13.10976	-1.54718
z	-3.13067	2.76092	-0.36975
μ [Debye]			4.22399

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1250.36795374	Eh
Final Single Point Energy	-1250.39194629
CPCM Dielectric	-0.02371693	Eh
Nuclear Repulsion	1693.27646258	Eh
Dispersion correction	-0.023992543	Eh

Report data

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