butachlor_CONF452_octanol

Title:	butachlor_CONF452_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/368730
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_CONF452_octanol
Cl	-0.749504	1.496761	2.619213
O	1.935921	-0.490550	-1.234243
O	0.602672	2.541369	-0.085088
N	-0.173211	0.517874	-0.749021
C	-1.184784	-0.491700	-0.704467
C	-1.077914	-1.560218	0.195871
C	-2.245581	-0.399328	-1.614886
C	0.087535	-1.710575	1.141842
C	-2.389801	0.739078	-2.590868
C	0.909277	0.321007	-1.705965
C	-2.083488	-2.524629	0.180207
C	-3.225056	-1.386535	-1.594396
C	3.919575	-0.867554	0.029789
C	2.835590	0.129015	-0.329528
C	-3.148106	-2.439651	-0.700386
C	-0.229558	1.655363	-0.010305
C	4.883092	-0.336963	1.087551
C	-0.274850	-2.251397	2.518703
C	-3.388162	1.794557	-2.119661
C	-1.382118	1.798897	0.968438
C	5.694258	0.873918	0.645733
H	0.591896	-0.755462	1.270213
H	0.824496	-2.374964	0.681168
H	-2.731392	0.333336	-3.545511
H	-1.430797	1.217094	-2.790167
H	1.277612	1.299987	-2.023908
H	0.491771	-0.187194	-2.574825
H	-2.032768	-3.362827	0.862860
H	-4.053305	-1.326103	-2.290798
H	4.476364	-1.147486	-0.870334
H	3.446500	-1.780024	0.404969
H	2.321745	0.447857	0.584981
H	3.262002	1.027086	-0.792787
H	-3.916051	-3.202806	-0.693225
H	4.325481	-0.091637	1.996534
H	5.567991	-1.142274	1.364285
H	-0.632655	-3.279925	2.485819
H	-1.042072	-1.644088	2.998882
H	0.604705	-2.241497	3.162185
H	-3.495639	2.580603	-2.867170
H	-3.070046	2.268109	-1.191128
H	-4.373750	1.360926	-1.949087
H	-1.741364	2.825201	0.941002
H	-2.214794	1.122080	0.809338
H	6.239173	0.669896	-0.278430
H	6.428890	1.149876	1.403382
H	5.068601	1.750452	0.472512

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	1.793473
O2	C14	1.418370
O2	C10	1.391095
O3	C16	1.217869
N4	C16	1.357482
N4	C10	1.458176
N4	C5	1.429862
C5	C7	1.400959
C5	C6	1.401342
C6	C11	1.393382
C6	C8	1.508556
C7	C9	1.506422
C7	C12	1.390816
C8	H23	1.093958
C8	H22	1.087704
C8	C18	1.523009
C9	H24	1.092087
C9	H25	1.089912
C9	C19	1.527350
C10	H26	1.093234
C10	H27	1.089723
C11	H28	1.082203
C11	C15	1.384224
C12	C15	1.383556
C12	H29	1.083801
C13	H31	1.094149
C13	H30	1.094805
C13	C17	1.526025
C13	C14	1.515679
C14	H33	1.096799
C14	H32	1.096368
C15	H34	1.082680
C16	C20	1.518860
C17	H35	1.094242
C17	H36	1.092792
C17	C21	1.522966
C18	H38	1.089966
C18	H37	1.089484
C18	H39	1.089855
C19	H42	1.090190
C19	H40	1.090041
C19	H41	1.089781
C20	H43	1.087709
C20	H44	1.084778
C21	H45	1.092078
C21	H47	1.090763
C21	H46	1.090811

Solvation input


CPCM Dielectric	-0.02494152Eh
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	-1328.99961254	Eh
Nuclear Repulsion	1974.20287565	Eh
Electronic Energy	-3303.20248819	Eh
One Electron Energy	-5739.66644524	Eh
Two Electron Energy	2436.46395704	Eh
Potential Energy	-2653.25755132	Eh
Kinetic Energy	1324.25793878	Eh
Virial Ratio	2.00358063
Dispersion correction	-0.027289619	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	14.48385	-15.73889	-1.25504
y	-6.82315	5.93343	-0.88971
z	-6.07969	5.23133	-0.84837
μ [Debye]			4.46549

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1328.99961254	Eh
Final Single Point Energy	-1329.02690216
CPCM Dielectric	-0.02494152	Eh
Nuclear Repulsion	1974.20287565	Eh
Dispersion correction	-0.027289619	Eh

Report data

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