pretilachlor_CONF882_octanol

Title:	pretilachlor_CONF882_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/366294
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_CONF882_octanol
Cl	-2.765897	-3.023257	2.256352
O	2.256634	0.583175	-1.179109
O	-0.084549	-3.189933	1.250741
N	0.167908	-1.121255	0.363540
C	-0.379678	0.186830	0.188831
C	-1.177538	0.458027	-0.931020
C	-0.129568	1.165396	1.160055
C	1.562292	-1.390294	0.014223
C	-1.506282	-0.581090	-1.972910
C	0.711774	0.910176	2.382134
C	2.036531	-0.798347	-1.293576
C	-1.723490	1.733306	-1.057633
C	-0.692065	2.426384	0.991399
C	-0.533835	-2.086298	1.008636
C	-1.483956	2.711235	-0.108174
C	-1.163291	-0.151339	-3.395202
C	2.067103	1.611206	2.323205
C	2.809108	1.154072	-2.343648
C	-1.946130	-1.688382	1.419126
C	3.126325	2.613476	-2.094286
C	1.911872	3.456448	-1.736081
H	2.225392	-1.067766	0.823503
H	1.674095	-2.469650	-0.069255
H	-2.577032	-0.801833	-1.919453
H	-0.997446	-1.518451	-1.750859
H	0.167439	1.271018	3.258669
H	0.861713	-0.157917	2.540756
H	2.975533	-1.310338	-1.548301
H	1.329297	-1.030243	-2.100587
H	-2.358501	1.959910	-1.905608
H	-0.515775	3.189836	1.740430
H	-1.923366	3.694379	-0.220608
H	-1.385701	-0.955877	-4.097271
H	-0.104896	0.093464	-3.495962
H	-1.735294	0.721562	-3.710788
H	2.639325	1.414808	3.231064
H	1.952240	2.692702	2.235475
H	2.660533	1.271391	1.474689
H	3.725440	0.618793	-2.631816
H	2.109229	1.059184	-3.187273
H	-2.551861	-1.420123	0.554793
H	-1.930293	-0.831910	2.092568
H	3.881902	2.689804	-1.306748
H	3.593020	3.002872	-3.002868
H	1.145431	3.401130	-2.512051
H	2.186982	4.505944	-1.622436
H	1.458238	3.138001	-0.797574

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	1.776192
O2	C18	1.409717
O2	C11	1.403621
O3	C14	1.215929
N4	C8	1.462433
N4	C14	1.356429
N4	C5	1.428797
C5	C7	1.401222
C5	C6	1.401497
C6	C12	1.392994
C6	C9	1.507770
C7	C13	1.391021
C7	C10	1.505480
C8	H22	1.094833
C8	H23	1.088337
C8	C11	1.511834
C9	H24	1.094573
C9	C16	1.524875
C9	H25	1.089434
C10	H27	1.090168
C10	C17	1.527034
C10	H26	1.093079
C11	H29	1.097826
C11	H28	1.099429
C12	C15	1.383905
C12	H30	1.083351
C13	C15	1.384663
C13	H31	1.083967
C14	C19	1.523619
C15	H32	1.082726
C16	H34	1.091000
C16	H33	1.090710
C16	H35	1.090293
C17	H36	1.090971
C17	H38	1.089776
C17	H37	1.091111
C18	C20	1.514156
C18	H40	1.100244
C18	H39	1.099649
C19	H41	1.089011
C19	H42	1.089642
C20	H43	1.094047
C20	H44	1.093140
C20	C21	1.521121
C21	H46	1.090891
C21	H45	1.092072
C21	H47	1.089948

Solvation input


CPCM Dielectric	-0.02891281Eh
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	-1328.99670135	Eh
Nuclear Repulsion	2000.62212855	Eh
Electronic Energy	-3329.61882990	Eh
One Electron Energy	-5792.63481449	Eh
Two Electron Energy	2463.01598459	Eh
Potential Energy	-2653.24640819	Eh
Kinetic Energy	1324.24970683	Eh
Virial Ratio	2.00358467
Dispersion correction	-0.029337854	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	21.13619	-20.59060	0.54559
y	25.76782	-23.50676	2.26106
z	-20.04911	18.42628	-1.62283
μ [Debye]			7.20887

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1328.99670135	Eh
Final Single Point Energy	-1329.02603921
CPCM Dielectric	-0.02891281	Eh
Nuclear Repulsion	2000.62212855	Eh
Dispersion correction	-0.029337854	Eh

Report data

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