butachlor_CONF568_octanol

Title:	butachlor_CONF568_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/368718
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
butachlor_CONF568_octanol
Cl	-2.733449	2.294879	0.986345
O	2.236172	-0.123360	-0.556225
O	0.621236	2.450043	1.283977
N	0.065053	0.675248	-0.010797
C	-0.805697	-0.416684	-0.312031
C	-0.703525	-1.612038	0.410459
C	-1.694446	-0.279164	-1.390844
C	0.234635	-1.798981	1.576788
C	-1.767845	0.992088	-2.201018
C	1.241394	0.801441	-0.858487
C	-1.515032	-2.678961	0.030579
C	-2.488154	-1.370184	-1.728183
C	4.138745	-0.853263	0.686021
C	3.100292	0.234731	0.509120
C	-2.397249	-2.561837	-1.027239
C	-0.146829	1.545375	1.008317
C	4.997105	-1.141427	-0.543207
C	-0.469792	-2.242805	2.855670
C	-3.160670	1.357686	-2.696026
C	-1.426885	1.382268	1.806311
C	5.777113	0.063176	-1.049186
H	0.785838	-0.884517	1.785138
H	0.986375	-2.545429	1.304946
H	-1.099834	0.894375	-3.063494
H	-1.375461	1.826777	-1.621254
H	1.604377	1.830763	-0.807004
H	0.935619	0.600455	-1.885228
H	-1.447549	-3.617651	0.566871
H	-3.182484	-1.298110	-2.555220
H	3.642475	-1.773348	1.009535
H	4.782679	-0.548570	1.516860
H	2.547005	0.354492	1.447459
H	3.575559	1.201319	0.298041
H	-3.016748	-3.403244	-1.310873
H	5.698964	-1.938871	-0.285092
H	4.377566	-1.542644	-1.349187
H	0.250393	-2.335666	3.669639
H	-0.959817	-3.210312	2.744457
H	-1.226826	-1.521332	3.167186
H	-3.873002	1.421624	-1.872773
H	-3.551025	0.644377	-3.422070
H	-3.135107	2.330251	-3.188754
H	-1.765038	0.356803	1.917601
H	-1.285456	1.822278	2.790255
H	6.389461	0.502900	-0.258562
H	5.121535	0.847168	-1.431978
H	6.447601	-0.217434	-1.863025

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	C20	1.792293
O2	C10	1.391475
O2	C14	1.417707
O3	C16	1.218333
N4	C16	1.356690
N4	C10	1.455432
N4	C5	1.428728
C5	C7	1.404501
C5	C6	1.400465
C6	C11	1.393261
C6	C8	1.508448
C7	C9	1.509255
C7	C12	1.390717
C8	H22	1.087878
C8	H23	1.093707
C8	C18	1.526020
C9	H24	1.095286
C9	C19	1.522713
C9	H25	1.089402
C10	H26	1.092662
C10	H27	1.089996
C11	H28	1.083191
C11	C15	1.382391
C12	C15	1.385505
C12	H29	1.082256
C13	H30	1.094304
C13	C17	1.526703
C13	H31	1.094432
C13	C14	1.514401
C14	H32	1.095878
C14	H33	1.097600
C15	H34	1.082679
C16	C20	1.517215
C17	H35	1.093227
C17	H36	1.092889
C17	C21	1.521675
C18	H38	1.090212
C18	H39	1.091176
C18	H37	1.090796
C19	H40	1.090528
C19	H42	1.090558
C19	H41	1.090104
C20	H44	1.087086
C20	H43	1.085501
C21	H45	1.092435
C21	H46	1.091309
C21	H47	1.091160

Solvation input


CPCM Dielectric	-0.02485623Eh
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	-1328.99932871	Eh
Nuclear Repulsion	1969.75942881	Eh
Electronic Energy	-3298.75875752	Eh
One Electron Energy	-5730.81831165	Eh
Two Electron Energy	2432.05955414	Eh
Potential Energy	-2653.25043421	Eh
Kinetic Energy	1324.25110550	Eh
Virial Ratio	2.00358559
Dispersion correction	-0.026944906	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	23.17432	-23.28138	-0.10706
y	-13.70452	12.19839	-1.50613
z	-4.48223	4.40572	-0.07651
μ [Debye]			3.84287

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1328.99932871	Eh
Final Single Point Energy	-1329.02627361
CPCM Dielectric	-0.02485623	Eh
Nuclear Repulsion	1969.75942881	Eh
Dispersion correction	-0.026944906	Eh

Report data

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