pretilachlor_CONF42_octanol

Title:	pretilachlor_CONF42_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/366340
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_CONF42_octanol
Cl	-2.341557	-1.573647	2.787989
O	2.202465	0.403128	-0.860372
O	-0.282683	-3.545651	1.045855
N	0.032939	-1.426867	0.311894
C	-0.475505	-0.100206	0.159441
C	-1.159941	0.243353	-1.015202
C	-0.263226	0.830828	1.182516
C	1.449759	-1.687257	0.050334
C	-1.457342	-0.757651	-2.104425
C	0.475967	0.509008	2.454823
C	2.019041	-0.957785	-1.146956
C	-1.623231	1.549642	-1.147630
C	-0.742319	2.125341	1.006180
C	-0.722808	-2.431515	0.810630
C	-1.413359	2.486223	-0.149415
C	-1.096907	-0.281364	-3.507296
C	1.832819	1.202427	2.545219
C	2.550237	1.185281	-1.978278
C	-2.184529	-2.136067	1.092265
C	2.590518	2.642947	-1.568127
C	2.920461	3.550574	-2.742942
H	2.048071	-1.464077	0.939110
H	1.560631	-2.752780	-0.141438
H	-2.526261	-0.993570	-2.075902
H	-0.943373	-1.697731	-1.907623
H	-0.139137	0.828285	3.299209
H	0.608220	-0.565669	2.573667
H	2.978732	-1.434752	-1.391034
H	1.371266	-1.098965	-2.021866
H	-2.166727	1.837531	-2.039204
H	-0.591455	2.857622	1.790999
H	-1.783692	3.496671	-0.268901
H	-0.039048	-0.025888	-3.583265
H	-1.670994	0.594821	-3.808874
H	-1.300707	-1.067150	-4.235472
H	2.499100	0.891939	1.742976
H	2.317781	0.967314	3.492413
H	1.732625	2.287137	2.489061
H	3.525642	0.875596	-2.382002
H	1.816652	1.046011	-2.785467
H	-2.751206	-3.059322	1.000547
H	-2.631619	-1.379427	0.455651
H	1.620037	2.922049	-1.147695
H	3.330434	2.777593	-0.774231
H	2.954430	4.595420	-2.432970
H	2.171985	3.468604	-3.533283
H	3.890848	3.307535	-3.179929

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	1.793447
O2	C11	1.402804
O2	C18	1.407985
O3	C14	1.220795
N4	C8	1.464102
N4	C5	1.428911
N4	C14	1.352482
C5	C7	1.399489
C5	C6	1.402238
C6	C12	1.392324
C6	C9	1.508928
C7	C13	1.391542
C7	C10	1.506234
C8	H23	1.088305
C8	H22	1.094399
C8	C11	1.513180
C9	H24	1.095016
C9	C16	1.524733
C9	H25	1.089333
C10	H27	1.089287
C10	C17	1.526450
C10	H26	1.092373
C11	H29	1.097730
C11	H28	1.099126
C12	H30	1.083131
C12	C15	1.384797
C13	H31	1.083945
C13	C15	1.384171
C14	C19	1.517642
C15	H32	1.082787
C16	H35	1.090520
C16	H33	1.090919
C16	H34	1.090057
C17	H37	1.089790
C17	H38	1.090774
C17	H36	1.088084
C18	C20	1.514806
C18	H40	1.099590
C18	H39	1.100142
C19	H42	1.085205
C19	H41	1.087168
C20	H44	1.093561
C20	H43	1.093844
C20	C21	1.520802
C21	H45	1.090385
C21	H47	1.091639
C21	H46	1.091593

Solvation input


CPCM Dielectric	-0.02710618Eh
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	-1328.99465669	Eh
Nuclear Repulsion	2019.85000160	Eh
Electronic Energy	-3348.84465829	Eh
One Electron Energy	-5831.32390243	Eh
Two Electron Energy	2482.47924414	Eh
Potential Energy	-2653.25235983	Eh
Kinetic Energy	1324.25770314	Eh
Virial Ratio	2.00357706
Dispersion correction	-0.029581558	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	20.05092	-19.91968	0.13124
y	19.16538	-17.68009	1.48530
z	-23.41735	21.39588	-2.02147
μ [Debye]			6.38476

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1328.99465669	Eh
Final Single Point Energy	-1329.02423825
CPCM Dielectric	-0.02710618	Eh
Nuclear Repulsion	2019.8500016	Eh
Dispersion correction	-0.029581558	Eh

Report data

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