butachlor_CONF961_octanol

Title:	butachlor_CONF961_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/368697
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_CONF961_octanol
Cl	-2.126130	2.761296	0.442687
O	1.915176	0.255118	-0.144071
O	0.575027	1.629293	2.172136
N	-0.184178	-0.007439	0.815318
C	-1.270323	-0.672223	0.165763
C	-1.989626	-1.640759	0.881063
C	-1.581182	-0.366050	-1.163472
C	-1.652015	-2.028428	2.296234
C	-0.800506	0.613999	-1.996251
C	1.146210	-0.554541	0.698322
C	-3.045363	-2.285146	0.245597
C	-2.647037	-1.036776	-1.760269
C	3.998104	0.715445	-1.208653
C	3.276805	-0.120326	-0.172654
C	-3.376435	-1.984550	-1.065642
C	-0.354162	1.084298	1.606042
C	5.490204	0.410391	-1.250301
C	-0.741170	-3.252226	2.360829
C	0.103161	-0.090566	-3.005831
C	-1.763937	1.619756	1.774675
C	6.214936	1.189749	-2.336552
H	-2.580350	-2.252436	2.826003
H	-1.186803	-1.204012	2.838096
H	-0.203455	1.274812	-1.372318
H	-1.503066	1.254154	-2.534405
H	1.056110	-1.568362	0.295622
H	1.604166	-0.628048	1.692729
H	-3.617211	-3.027544	0.790058
H	-2.908320	-0.802909	-2.785806
H	3.847611	1.776989	-0.988940
H	3.557130	0.529485	-2.193290
H	3.378889	-1.187120	-0.417345
H	3.730874	0.023791	0.818185
H	-4.206208	-2.488779	-1.544539
H	5.936017	0.638533	-0.277618
H	5.641535	-0.661527	-1.410534
H	-1.201775	-4.112756	1.873506
H	-0.538461	-3.526194	3.397074
H	0.217767	-3.071263	1.873990
H	0.679742	0.637461	-3.578426
H	-0.476544	-0.683530	-3.714825
H	0.808453	-0.762137	-2.515515
H	-2.535586	0.855122	1.774418
H	-1.813407	2.176737	2.706927
H	6.099677	2.266810	-2.199571
H	5.829065	0.941985	-3.327417
H	7.284024	0.972400	-2.337344

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	1.791226
O2	C14	1.412731
O2	C10	1.398743
O3	C16	1.216912
N4	C10	1.443240
N4	C5	1.429535
N4	C16	1.358686
C5	C7	1.399014
C5	C6	1.402538
C6	C11	1.390551
C6	C8	1.505648
C7	C12	1.393588
C7	C9	1.504484
C8	H23	1.090733
C8	H22	1.092081
C8	C18	1.526923
C9	H24	1.087399
C9	H25	1.092245
C9	C19	1.527180
C10	H26	1.094586
C10	H27	1.097257
C11	C15	1.385393
C11	H28	1.083791
C12	H29	1.083831
C12	C15	1.383041
C13	H31	1.094783
C13	C17	1.523534
C13	H30	1.094439
C13	C14	1.513961
C14	H32	1.099247
C14	H33	1.099414
C15	H34	1.082641
C16	C20	1.517438
C17	H35	1.094034
C17	C21	1.520716
C17	H36	1.094342
C18	H37	1.090941
C18	H38	1.090850
C18	H39	1.090559
C19	H42	1.090346
C19	H40	1.091024
C19	H41	1.091026
C20	H44	1.087092
C20	H43	1.086327
C21	H45	1.091837
C21	H47	1.090958
C21	H46	1.091832

Solvation input


CPCM Dielectric	-0.02793719Eh
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	-1329.00140928	Eh
Nuclear Repulsion	1941.63202504	Eh
Electronic Energy	-3270.63343431	Eh
One Electron Energy	-5675.00945616	Eh
Two Electron Energy	2404.37602185	Eh
Potential Energy	-2653.25921349	Eh
Kinetic Energy	1324.25780421	Eh
Virial Ratio	2.00358209
Dispersion correction	-0.025722739	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	28.04482	-28.54773	-0.50291
y	-16.58782	14.27980	-2.30802
z	-10.37797	10.25618	-0.12179
μ [Debye]			6.01215

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1329.00140928	Eh
Final Single Point Energy	-1329.02713202
CPCM Dielectric	-0.02793719	Eh
Nuclear Repulsion	1941.63202504	Eh
Dispersion correction	-0.025722739	Eh

Report data

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