pretilachlor_CONF672_octanol

Title:	pretilachlor_CONF672_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/366317
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_CONF672_octanol
Cl	-2.645072	-1.596692	2.529553
O	2.253061	-0.098605	-1.417860
O	0.201235	-2.901324	1.566753
N	0.155076	-0.867244	0.585398
C	-0.598633	0.246678	0.106711
C	-0.988401	0.294446	-1.239394
C	-0.902581	1.288257	0.992797
C	1.600973	-0.719319	0.790148
C	-0.725127	-0.818680	-2.221792
C	-0.487759	1.286647	2.441475
C	2.258474	0.327094	-0.079722
C	-1.678999	1.419704	-1.682521
C	-1.604717	2.388081	0.507668
C	-0.430784	-1.988880	1.056798
C	-1.986220	2.458775	-0.820755
C	-2.001661	-1.446441	-2.775652
C	0.662742	2.248720	2.727767
C	2.524587	0.921246	-2.354653
C	-1.940775	-2.095971	0.957210
C	3.948921	1.451915	-2.310952
C	5.004570	0.370197	-2.478289
H	1.801782	-0.465564	1.835277
H	2.079090	-1.681207	0.603087
H	-0.108676	-1.595247	-1.773308
H	-0.146356	-0.415706	-3.056762
H	-1.348857	1.580773	3.045939
H	-0.217542	0.286182	2.776953
H	1.768283	1.303439	0.022166
H	3.280661	0.451929	0.301145
H	-1.983564	1.479957	-2.720812
H	-1.855238	3.196881	1.184396
H	-2.527700	3.322738	-1.185022
H	-2.618152	-0.720266	-3.306630
H	-2.614706	-1.886007	-1.987907
H	-1.755651	-2.241890	-3.480615
H	0.907715	2.245421	3.790792
H	0.405792	3.272624	2.452158
H	1.566772	1.977720	2.182074
H	2.330551	0.482795	-3.337198
H	1.816440	1.752361	-2.226501
H	-2.211496	-3.136023	0.789939
H	-2.397842	-1.478965	0.192219
H	4.038874	2.186303	-3.116640
H	4.123197	2.005858	-1.383995
H	4.859940	-0.185757	-3.407173
H	4.987519	-0.349809	-1.658747
H	6.006022	0.801406	-2.508088

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	1.793760
O2	C11	1.404230
O2	C18	1.411171
O3	C14	1.221498
N4	C8	1.467795
N4	C5	1.427600
N4	C14	1.350377
C5	C6	1.402212
C5	C7	1.400864
C6	C12	1.392657
C6	C9	1.507803
C7	C13	1.392106
C7	C10	1.506900
C8	H22	1.094080
C8	H23	1.090328
C8	C11	1.511278
C9	H24	1.088212
C9	H25	1.092950
C9	C16	1.526559
C10	H27	1.089263
C10	H26	1.092418
C10	C17	1.526827
C11	H29	1.097957
C11	H28	1.097232
C12	H30	1.083715
C12	C15	1.384447
C13	H31	1.083918
C13	C15	1.383926
C14	C19	1.517056
C15	H32	1.082739
C16	H34	1.090681
C16	H35	1.090978
C16	H33	1.090564
C17	H36	1.090892
C17	H37	1.091038
C17	H38	1.090180
C18	H39	1.093290
C18	C20	1.520607
C18	H40	1.099385
C19	H41	1.087648
C19	H42	1.083890
C20	H44	1.093835
C20	H43	1.093869
C20	C21	1.520694
C21	H45	1.092167
C21	H46	1.091031
C21	H47	1.090750

Solvation input


CPCM Dielectric	-0.02770609Eh
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	-1328.99494562	Eh
Nuclear Repulsion	1997.11825553	Eh
Electronic Energy	-3326.11320115	Eh
One Electron Energy	-5785.45544588	Eh
Two Electron Energy	2459.34224473	Eh
Potential Energy	-2653.23843897	Eh
Kinetic Energy	1324.24349335	Eh
Virial Ratio	2.00358805
Dispersion correction	-0.028747938	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	22.53395	-22.34121	0.19274
y	14.47706	-12.15306	2.32400
z	-18.93017	17.44825	-1.48192
μ [Debye]			7.02300

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1328.99494562	Eh
Final Single Point Energy	-1329.02369356
CPCM Dielectric	-0.02770609	Eh
Nuclear Repulsion	1997.11825553	Eh
Dispersion correction	-0.028747938	Eh

Report data

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