butachlor_CONF114_octanol

Title:	butachlor_CONF114_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/368771
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_CONF114_octanol
Cl	-1.126603	2.771926	0.762482
O	2.007807	-0.864955	-0.682363
O	1.097115	0.851342	2.207672
N	0.081504	-0.480464	0.680699
C	-1.127038	-0.929980	0.061117
C	-1.887133	-1.902140	0.728804
C	-1.519624	-0.426910	-1.184365
C	-1.490144	-2.479072	2.063640
C	-0.706544	0.552372	-1.988679
C	1.290199	-1.259648	0.442179
C	-3.074559	-2.331822	0.147563
C	-2.722343	-0.880188	-1.724689
C	3.612286	0.517133	-1.776937
C	2.769209	0.321803	-0.533229
C	-3.498144	-1.817249	-1.066982
C	0.098797	0.530397	1.587905
C	4.375820	1.838677	-1.766052
C	-2.310219	-1.915720	3.221125
C	-0.128886	-0.082674	-3.251430
C	-1.187327	1.309357	1.798828
C	5.387894	1.968902	-0.636325
H	-0.430510	-2.324336	2.265873
H	-1.634094	-3.561565	2.026486
H	0.095148	0.981071	-1.391767
H	-1.348533	1.388618	-2.275977
H	0.986528	-2.291221	0.266267
H	1.909042	-1.230830	1.343284
H	-3.674476	-3.077847	0.655830
H	-3.051316	-0.488323	-2.680146
H	2.960685	0.491848	-2.655375
H	4.315405	-0.315463	-1.880277
H	3.401475	0.244131	0.359482
H	2.117678	1.194191	-0.396914
H	-4.430023	-2.153089	-1.503926
H	4.893043	1.945804	-2.722697
H	3.663507	2.668044	-1.715990
H	-3.376304	-2.100305	3.081828
H	-2.172847	-0.839725	3.333341
H	-2.014233	-2.383165	4.161290
H	-0.916852	-0.429940	-3.921706
H	0.505812	-0.937009	-3.016699
H	0.473632	0.640570	-3.803364
H	-2.098427	0.773547	1.553576
H	-1.231179	1.642606	2.832904
H	5.964495	2.890099	-0.733172
H	6.096451	1.137813	-0.640597
H	4.912315	1.991033	0.345294

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	1.793546
O2	C14	1.417875
O2	C10	1.391164
O3	C16	1.218095
N4	C16	1.358367
N4	C10	1.457725
N4	C5	1.430566
C5	C7	1.399439
C5	C6	1.403084
C6	C11	1.390125
C6	C8	1.507394
C7	C12	1.394254
C7	C9	1.505660
C8	H23	1.092654
C8	H22	1.089801
C8	C18	1.526322
C9	C19	1.526929
C9	H25	1.092702
C9	H24	1.087565
C10	H27	1.093521
C10	H26	1.089635
C11	C15	1.385399
C11	H28	1.083877
C12	H29	1.083826
C12	C15	1.382942
C13	C14	1.515171
C13	H30	1.094019
C13	H31	1.094656
C13	C17	1.526297
C14	H32	1.096689
C14	H33	1.097331
C15	H34	1.082639
C16	C20	1.518348
C17	H36	1.094416
C17	H35	1.092779
C17	C21	1.522345
C18	H39	1.090882
C18	H37	1.090877
C18	H38	1.090518
C19	H41	1.089875
C19	H42	1.091211
C19	H40	1.091217
C20	H44	1.087332
C20	H43	1.085055
C21	H45	1.091078
C21	H47	1.090982
C21	H46	1.092145

Solvation input


CPCM Dielectric	-0.02421346Eh
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	-1329.00036850	Eh
Nuclear Repulsion	1976.76159559	Eh
Electronic Energy	-3305.76196409	Eh
One Electron Energy	-5744.87218978	Eh
Two Electron Energy	2439.11022569	Eh
Potential Energy	-2653.24794962	Eh
Kinetic Energy	1324.24758112	Eh
Virial Ratio	2.00358905
Dispersion correction	-0.027643370	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	16.38112	-17.57870	-1.19757
y	-7.84979	6.63135	-1.21844
z	-8.20550	8.04885	-0.15665
μ [Debye]			4.36074

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1329.0003685	Eh
Final Single Point Energy	-1329.02801187
CPCM Dielectric	-0.02421346	Eh
Nuclear Repulsion	1976.76159559	Eh
Dispersion correction	-0.027643370	Eh

Report data

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