butachlor_CONF480_octanol

Title:	butachlor_CONF480_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/368725
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_CONF480_octanol
Cl	-2.509515	2.397461	1.295157
O	2.244737	0.183598	-1.213449
O	0.697477	2.518969	0.857598
N	0.087026	0.674106	-0.307576
C	-0.769930	-0.458350	-0.467078
C	-0.451799	-1.666223	0.162664
C	-1.889624	-0.334821	-1.305121
C	0.728238	-1.835704	1.081794
C	-2.202653	0.954821	-2.023392
C	1.064823	0.905281	-1.363761
C	-1.284167	-2.761520	-0.056759
C	-2.693681	-1.454396	-1.490639
C	4.508517	-0.034215	-0.483329
C	3.235922	0.783694	-0.392382
C	-2.394450	-2.658844	-0.873588
C	-0.028645	1.550420	0.721632
C	4.425476	-1.428563	0.135365
C	0.324050	-2.090273	2.530941
C	-3.687046	1.257762	-2.176610
C	-1.147693	1.311467	1.719847
C	4.311499	-1.414934	1.653354
H	1.380506	-0.966669	1.043344
H	1.326574	-2.679749	0.727911
H	-1.740908	0.921438	-3.016147
H	-1.730218	1.792650	-1.512156
H	1.250666	1.979810	-1.441159
H	0.615275	0.569973	-2.298221
H	-1.051712	-3.707646	0.417997
H	-3.564625	-1.392973	-2.130153
H	5.299964	0.534753	0.014448
H	4.804343	-0.107737	-1.534117
H	2.899409	0.853756	0.648093
H	3.429613	1.807796	-0.735257
H	-3.029815	-3.520342	-1.035909
H	3.587376	-1.981023	-0.297892
H	5.323282	-1.986011	-0.144394
H	-0.227492	-1.246593	2.948310
H	1.209499	-2.244357	3.149934
H	-0.302017	-2.978083	2.629282
H	-4.194978	0.552641	-2.834648
H	-3.819821	2.249378	-2.610546
H	-4.197379	1.246666	-1.212989
H	-1.534863	0.298737	1.747506
H	-0.800752	1.591359	2.711815
H	5.192343	-0.957943	2.109726
H	4.223209	-2.426838	2.052304
H	3.441749	-0.855226	2.000427

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	1.792848
O2	C10	1.391265
O2	C14	1.420111
O3	C16	1.218124
N4	C10	1.457757
N4	C16	1.356678
N4	C5	1.429080
C5	C6	1.398835
C5	C7	1.404026
C6	C11	1.393075
C6	C8	1.505328
C7	C12	1.390817
C7	C9	1.508999
C8	C18	1.525844
C8	H22	1.087269
C8	H23	1.093458
C9	H25	1.089272
C9	C19	1.522718
C9	H24	1.095393
C10	H26	1.093225
C10	H27	1.089835
C11	H28	1.083782
C11	C15	1.382201
C12	C15	1.385996
C12	H29	1.082264
C13	C14	1.515501
C13	H30	1.094484
C13	H31	1.094109
C13	C17	1.527706
C14	H33	1.097208
C14	H32	1.095782
C15	H34	1.082689
C16	C20	1.518486
C17	H35	1.093314
C17	H36	1.093192
C17	C21	1.522323
C18	H38	1.091290
C18	H37	1.090959
C18	H39	1.090797
C19	H41	1.090519
C19	H40	1.090048
C19	H42	1.090472
C20	H43	1.084568
C20	H44	1.087524
C21	H47	1.090962
C21	H46	1.091286
C21	H45	1.092246

Solvation input


CPCM Dielectric	-0.02486537Eh
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	-1328.99887577	Eh
Nuclear Repulsion	1987.60841995	Eh
Electronic Energy	-3316.60729572	Eh
One Electron Energy	-5766.36957218	Eh
Two Electron Energy	2449.76227646	Eh
Potential Energy	-2653.25095156	Eh
Kinetic Energy	1324.25207579	Eh
Virial Ratio	2.00358451
Dispersion correction	-0.028386518	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	19.96389	-20.07996	-0.11607
y	-15.95686	14.37875	-1.57812
z	-0.86141	0.65448	-0.20693
μ [Debye]			4.05634

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1328.99887577	Eh
Final Single Point Energy	-1329.02726229
CPCM Dielectric	-0.02486537	Eh
Nuclear Repulsion	1987.60841995	Eh
Dispersion correction	-0.028386518	Eh

Report data

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