pretilachlor_CONF748_octanol

Title:	pretilachlor_CONF748_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/366309
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_CONF748_octanol
Cl	-2.560556	-1.985857	2.594078
O	2.276258	0.068195	-1.346330
O	-0.488629	-3.426739	0.672085
N	0.051584	-1.282785	0.238985
C	-0.348571	0.075358	0.050279
C	-0.749423	0.487297	-1.225858
C	-0.328959	0.960335	1.134351
C	1.449714	-1.694041	0.059810
C	-0.783463	-0.444717	-2.406676
C	0.110900	0.543989	2.515524
C	2.427999	-0.556497	-0.097351
C	-1.151859	1.806481	-1.399528
C	-0.751936	2.271220	0.918973
C	-0.823479	-2.257051	0.564342
C	-1.159618	2.692769	-0.334248
C	-2.196023	-0.917734	-2.740164
C	1.175469	1.456142	3.117865
C	2.803487	1.374324	-1.379681
C	-2.266587	-1.867744	0.828145
C	2.615270	1.968319	-2.760263
C	3.154720	3.388815	-2.825744
H	1.758281	-2.265296	0.936840
H	1.529743	-2.365525	-0.798842
H	-0.143010	-1.310329	-2.244191
H	-0.373571	0.078786	-3.273486
H	-0.760978	0.533135	3.174980
H	0.484925	-0.479341	2.503866
H	2.319302	0.162066	0.723770
H	3.435839	-0.982486	0.001402
H	-1.460727	2.141891	-2.382890
H	-0.765484	2.971747	1.745151
H	-1.480599	3.716161	-0.482402
H	-2.186615	-1.562244	-3.619924
H	-2.859659	-0.078543	-2.951834
H	-2.635932	-1.488546	-1.921723
H	1.486136	1.081059	4.093554
H	0.813503	2.473863	3.263984
H	2.063450	1.509471	2.486159
H	2.301225	2.004081	-0.630232
H	3.872518	1.367279	-1.120793
H	-2.922346	-2.586540	0.341190
H	-2.542185	-0.865871	0.517713
H	3.122053	1.343218	-3.500398
H	1.551763	1.965258	-3.015596
H	3.015793	3.817865	-3.817967
H	4.222441	3.422825	-2.601264
H	2.647302	4.041076	-2.112642

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	1.794126
O2	C11	1.404711
O2	C18	1.408920
O3	C14	1.221435
N4	C8	1.468333
N4	C14	1.349365
N4	C5	1.428386
C5	C7	1.399565
C5	C6	1.399608
C6	C12	1.390094
C6	C9	1.504706
C7	C13	1.394172
C7	C10	1.508131
C8	H22	1.091205
C8	C11	1.508558
C8	H23	1.092968
C9	H24	1.088975
C9	C16	1.526527
C9	H25	1.092441
C10	H27	1.089603
C10	C17	1.525826
C10	H26	1.093239
C11	H29	1.098617
C11	H28	1.096534
C12	C15	1.385781
C12	H30	1.083928
C13	C15	1.383644
C13	H31	1.083278
C14	C19	1.517799
C15	H32	1.082732
C16	H34	1.090623
C16	H33	1.090623
C16	H35	1.090501
C17	H38	1.091058
C17	H37	1.090012
C17	H36	1.090491
C18	H40	1.099955
C18	H39	1.100243
C18	C20	1.514682
C19	H41	1.088032
C19	H42	1.084468
C20	H44	1.093733
C20	C21	1.520889
C20	H43	1.093334
C21	H47	1.091527
C21	H45	1.089904
C21	H46	1.091593

Solvation input


CPCM Dielectric	-0.02760020Eh
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	-1328.99523085	Eh
Nuclear Repulsion	2009.00818567	Eh
Electronic Energy	-3338.00341652	Eh
One Electron Energy	-5809.15424994	Eh
Two Electron Energy	2471.15083342	Eh
Potential Energy	-2653.25003291	Eh
Kinetic Energy	1324.25480206	Eh
Virial Ratio	2.00357970
Dispersion correction	-0.029419833	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	19.43040	-18.78608	0.64432
y	20.97178	-18.54854	2.42324
z	-17.11240	16.34478	-0.76762
μ [Debye]			6.66538

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1328.99523085	Eh
Final Single Point Energy	-1329.02465068
CPCM Dielectric	-0.0276002	Eh
Nuclear Repulsion	2009.00818567	Eh
Dispersion correction	-0.029419833	Eh

Report data

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