propisochlor_CONF211_octanol

Title:	propisochlor_CONF211_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/366194
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_CONF211_octanol
Cl	2.244198	2.925902	2.197143
O	-2.352873	-0.046487	-0.226244
O	-0.406340	2.728337	1.064014
N	-0.186221	0.811163	-0.128333
C	0.587932	-0.342995	-0.454918
C	0.585594	-1.458267	0.389554
C	1.315240	-0.328312	-1.654374
C	-1.482795	0.915688	-0.755398
C	-0.123440	-1.488445	1.719774
C	1.315760	-2.578682	-0.007835
C	-3.251534	-0.619150	-1.176206
C	2.015746	-1.471172	-2.018446
C	0.256105	1.768065	0.731739
C	2.010711	-2.593170	-1.203147
C	1.362849	0.892701	-2.523693
C	-1.113720	-2.638934	1.864144
C	-2.569410	-1.706529	-1.991200
C	-4.441144	-1.151353	-0.405097
C	1.678615	1.548211	1.229129
H	-1.358149	0.778237	-1.833486
H	-1.869105	1.923282	-0.591566
H	0.631741	-1.571754	2.507152
H	-0.645212	-0.551212	1.904719
H	1.341658	-3.451424	0.633453
H	-3.605644	0.165286	-1.858420
H	2.579306	-1.477122	-2.943488
H	2.565564	-3.475721	-1.495396
H	1.535040	1.802452	-1.947421
H	2.164348	0.809831	-3.256578
H	0.434643	1.038614	-3.080478
H	-1.599672	-2.597675	2.839636
H	-0.629532	-3.612379	1.782952
H	-1.892351	-2.589948	1.102963
H	-1.699048	-1.331294	-2.533018
H	-2.240963	-2.531124	-1.355380
H	-3.259536	-2.110736	-2.733380
H	-4.950758	-0.356918	0.141592
H	-4.139922	-1.920847	0.308694
H	-5.162722	-1.598314	-1.089738
H	2.368826	1.417311	0.396073
H	1.740757	0.658259	1.854457

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	1.776223
O2	C8	1.401007
O2	C11	1.427572
O3	C13	1.212997
N4	C13	1.360528
N4	C5	1.427603
N4	C8	1.444036
C5	C7	1.402814
C5	C6	1.398917
C6	C10	1.395131
C6	C9	1.507689
C7	C15	1.499618
C7	C12	1.389023
C8	H21	1.091477
C8	H20	1.093939
C9	H22	1.094168
C9	C16	1.524835
C9	H23	1.088511
C10	H24	1.083328
C10	C14	1.382728
C11	C18	1.514272
C11	H25	1.098248
C11	C17	1.520494
C12	H26	1.083207
C12	C14	1.386945
C13	C19	1.522914
C14	H27	1.082667
C15	H28	1.090590
C15	H30	1.092184
C15	H29	1.089215
C16	H32	1.090241
C16	H33	1.089983
C16	H31	1.090613
C17	H34	1.091741
C17	H35	1.091834
C17	H36	1.091095
C18	H37	1.090735
C18	H38	1.091949
C18	H39	1.090496
C19	H40	1.089729
C19	H41	1.089455

Solvation input


CPCM Dielectric	-0.02932690Eh
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	-1250.36925088	Eh
Nuclear Repulsion	1690.55036552	Eh
Electronic Energy	-2940.91961640	Eh
One Electron Energy	-5068.55177016	Eh
Two Electron Energy	2127.63215376	Eh
Potential Energy	-2496.40346890	Eh
Kinetic Energy	1246.03421802	Eh
Virial Ratio	2.00347906
Dispersion correction	-0.023790161	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-19.15484	19.34563	0.19078
y	-23.33684	21.05850	-2.27834
z	-13.69469	11.65049	-2.04420
μ [Debye]			7.79549

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1250.36925088	Eh
Final Single Point Energy	-1250.39304104
CPCM Dielectric	-0.0293269	Eh
Nuclear Repulsion	1690.55036552	Eh
Dispersion correction	-0.023790161	Eh

Report data

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