pretilachlor_CONF40_octanol

Title:	pretilachlor_CONF40_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/366343
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_CONF40_octanol
Cl	-2.325735	-1.569614	2.791457
O	2.210545	0.395125	-0.859737
O	-0.288634	-3.552480	1.030095
N	0.030440	-1.434156	0.297496
C	-0.471851	-0.104365	0.152064
C	-1.160749	0.246200	-1.017814
C	-0.246546	0.822946	1.175955
C	1.443525	-1.701877	0.021874
C	-1.470695	-0.750772	-2.107354
C	0.498191	0.493647	2.443392
C	2.008330	-0.958096	-1.168911
C	-1.616040	1.555934	-1.144543
C	-0.718531	2.120819	1.005433
C	-0.726040	-2.436133	0.799814
C	-1.394589	2.488465	-0.145138
C	-1.124600	-0.270670	-3.512578
C	1.857143	1.183401	2.533656
C	2.523463	1.202055	-1.970040
C	-2.183773	-2.133955	1.095340
C	2.597326	2.647502	-1.523166
C	2.874931	3.585367	-2.687308
H	2.050160	-1.496153	0.909338
H	1.544993	-2.765320	-0.186435
H	-2.539495	-0.985813	-2.068377
H	-0.955819	-1.692128	-1.918963
H	-0.113215	0.810159	3.291676
H	0.628695	-0.581857	2.556735
H	2.959646	-1.441365	-1.432138
H	1.349582	-1.076381	-2.038889
H	-2.164129	1.849434	-2.031402
H	-0.557338	2.850763	1.790307
H	-1.758715	3.501673	-0.260195
H	-1.336423	-1.054623	-4.240496
H	-0.067449	-0.015487	-3.599191
H	-1.701354	0.606376	-3.806470
H	1.760748	2.268293	2.472049
H	2.525544	0.866313	1.735353
H	2.338811	0.951307	3.483874
H	3.478243	0.892905	-2.420614
H	1.756281	1.092622	-2.750264
H	-2.754705	-3.055201	1.008046
H	-2.632936	-1.376389	0.461209
H	1.651386	2.922072	-1.047532
H	3.376927	2.754748	-0.763793
H	3.820984	3.350006	-3.178519
H	2.930826	4.620972	-2.350757
H	2.087859	3.529297	-3.441634

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	1.793167
O2	C11	1.402743
O2	C18	1.407774
O3	C14	1.220895
N4	C8	1.464394
N4	C5	1.428912
N4	C14	1.352236
C5	C7	1.399650
C5	C6	1.402174
C6	C12	1.392391
C6	C9	1.509012
C7	C13	1.391518
C7	C10	1.506475
C8	H23	1.088393
C8	H22	1.094496
C8	C11	1.513335
C9	H24	1.095033
C9	C16	1.524773
C9	H25	1.089376
C10	H27	1.089306
C10	C17	1.526650
C10	H26	1.092512
C11	H29	1.097635
C11	H28	1.099018
C12	H30	1.083080
C12	C15	1.384726
C13	H31	1.083895
C13	C15	1.384208
C14	C19	1.517772
C15	H32	1.082782
C16	H33	1.090558
C16	H34	1.090958
C16	H35	1.090058
C17	H38	1.090315
C17	H36	1.090907
C17	H37	1.088390
C18	C20	1.514751
C18	H40	1.099679
C18	H39	1.100089
C19	H42	1.085254
C19	H41	1.087326
C20	H44	1.093584
C20	H43	1.093809
C20	C21	1.520487
C21	H46	1.090352
C21	H45	1.091650
C21	H47	1.091620

Solvation input


CPCM Dielectric	-0.02703559Eh
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	-1328.99447944	Eh
Nuclear Repulsion	2021.18698611	Eh
Electronic Energy	-3350.18146554	Eh
One Electron Energy	-5833.98370117	Eh
Two Electron Energy	2483.80223563	Eh
Potential Energy	-2653.24969586	Eh
Kinetic Energy	1324.25521643	Eh
Virial Ratio	2.00357881
Dispersion correction	-0.029691626	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	19.82184	-19.71706	0.10479
y	19.25564	-17.75405	1.50158
z	-23.32204	21.29837	-2.02367
μ [Debye]			6.41066

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1328.99447944	Eh
Final Single Point Energy	-1329.02417106
CPCM Dielectric	-0.02703559	Eh
Nuclear Repulsion	2021.18698611	Eh
Dispersion correction	-0.029691626	Eh

Report data

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