pretilachlor_CONF681_octanol

Title:	pretilachlor_CONF681_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/366316
Program:	Orca 5.0.2 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C17H26ClNO2
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

47
pretilachlor_CONF681_octanol
Cl	-0.724239	-2.809446	2.742823
O	2.166540	-0.301020	-1.643625
O	1.381710	-1.232968	1.577840
N	0.166686	0.350190	0.509025
C	-1.111475	0.856786	0.125047
C	-1.760800	0.347287	-1.008493
C	-1.686487	1.878969	0.895600
C	1.339530	1.147768	0.167108
C	-1.209785	-0.783426	-1.839839
C	-1.040228	2.428113	2.140721
C	1.797383	0.999746	-1.274324
C	-2.995189	0.889818	-1.359749
C	-2.916231	2.395359	0.501937
C	0.304347	-0.777934	1.244228
C	-3.566736	1.908973	-0.619454
C	-1.047699	-0.435346	-3.316378
C	-0.605123	3.884093	1.994157
C	3.442487	-0.713660	-1.196722
C	-1.007902	-1.436796	1.651167
C	3.760254	-2.068824	-1.794060
C	3.813310	-2.070855	-3.314745
H	1.097230	2.201066	0.320782
H	2.141513	0.908528	0.863904
H	-1.888135	-1.637369	-1.752068
H	-0.251556	-1.120401	-1.450969
H	-1.760103	2.358397	2.960492
H	-0.185951	1.821349	2.440745
H	0.990933	1.303900	-1.945999
H	2.623133	1.707237	-1.433964
H	-3.519216	0.501022	-2.224530
H	-3.376437	3.178917	1.092635
H	-4.527192	2.316397	-0.908666
H	-0.624019	-1.281059	-3.859316
H	-0.381676	0.416132	-3.458626
H	-1.999670	-0.191151	-3.788098
H	-0.134830	4.237109	2.912718
H	-1.453150	4.537700	1.786419
H	0.114637	4.010661	1.184376
H	4.203438	0.018845	-1.502365
H	3.480719	-0.776209	-0.103439
H	-1.545831	-1.812475	0.781337
H	-1.658607	-0.730414	2.165163
H	4.725605	-2.384056	-1.390207
H	3.028800	-2.801417	-1.440247
H	2.849530	-1.816801	-3.756630
H	4.095527	-3.053215	-3.695119
H	4.547871	-1.353117	-3.686164

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	1.776611
O2	C11	1.401661
O2	C18	1.413519
O3	C14	1.216168
N4	C8	1.458973
N4	C14	1.353565
N4	C5	1.427506
C5	C7	1.403299
C5	C6	1.402186
C6	C9	1.507735
C6	C12	1.393355
C7	C10	1.506498
C7	C13	1.390647
C8	H22	1.091678
C8	C11	1.519627
C8	H23	1.089007
C9	H25	1.087646
C9	H24	1.094112
C9	C16	1.525647
C10	C17	1.526655
C10	H26	1.093209
C10	H27	1.089939
C11	H29	1.099041
C11	H28	1.092712
C12	H30	1.083334
C12	C15	1.383250
C13	C15	1.384646
C13	H31	1.083825
C14	C19	1.523711
C15	H32	1.082642
C16	H34	1.090338
C16	H33	1.090650
C16	H35	1.090137
C17	H37	1.090645
C17	H38	1.090788
C17	H36	1.090665
C18	H40	1.095738
C18	C20	1.514681
C18	H39	1.099558
C19	H41	1.089544
C19	H42	1.089305
C20	H44	1.094030
C20	C21	1.521612
C20	H43	1.092873
C21	H47	1.092099
C21	H46	1.090579
C21	H45	1.090265

Solvation input


CPCM Dielectric	-0.02857605Eh
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	-1328.99895591	Eh
Nuclear Repulsion	1960.84352688	Eh
Electronic Energy	-3289.84248278	Eh
One Electron Energy	-5713.23818730	Eh
Two Electron Energy	2423.39570451	Eh
Potential Energy	-2653.24792277	Eh
Kinetic Energy	1324.24896686	Eh
Virial Ratio	2.00358693
Dispersion correction	-0.026556381	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	11.69081	-12.73187	-1.04107
y	14.18262	-11.91849	2.26413
z	-22.27492	21.35639	-0.91853
μ [Debye]			6.75077

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1328.99895591	Eh
Final Single Point Energy	-1329.02551229
CPCM Dielectric	-0.02857605	Eh
Nuclear Repulsion	1960.84352688	Eh
Dispersion correction	-0.026556381	Eh

Report data

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