butachlor_CONF722_octanol

Title:	butachlor_CONF722_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/368707
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_CONF722_octanol
Cl	-1.508212	2.697803	2.577475
O	1.897578	-0.169913	-1.326481
O	0.443824	2.423651	0.483253
N	-0.248034	0.496978	-0.488693
C	-1.212632	-0.558383	-0.536641
C	-0.978816	-1.739459	0.187694
C	-2.364703	-0.385248	-1.309814
C	0.273968	-1.905112	1.012945
C	-2.641972	0.861167	-2.109070
C	0.740074	0.571161	-1.554466
C	-1.938855	-2.742496	0.123518
C	-3.299990	-1.418172	-1.343997
C	4.054343	-0.447327	-0.325148
C	2.794619	0.390548	-0.383206
C	-3.090550	-2.584066	-0.634151
C	-0.338236	1.497683	0.430269
C	5.054314	0.134773	0.667548
C	0.310978	-3.122900	1.921397
C	-2.513684	0.634860	-3.613269
C	-1.517209	1.381401	1.386103
C	6.290319	-0.732635	0.844599
H	0.424438	-1.010384	1.622926
H	1.132262	-1.941032	0.339026
H	-1.982408	1.676736	-1.812545
H	-3.658184	1.196931	-1.887574
H	0.969882	1.624112	-1.741865
H	0.284928	0.155253	-2.452538
H	-1.798562	-3.663239	0.673469
H	-4.204509	-1.295704	-1.928255
H	4.509814	-0.505721	-1.318435
H	3.799327	-1.471087	-0.031797
H	2.341328	0.426547	0.614120
H	3.040239	1.422650	-0.666821
H	-3.828017	-3.376380	-0.662695
H	5.353244	1.134107	0.337444
H	4.566465	0.270439	1.637837
H	1.240401	-3.124728	2.491609
H	0.275468	-4.059555	1.363728
H	-0.511770	-3.126174	2.638101
H	-2.742627	1.551285	-4.158792
H	-3.200117	-0.137274	-3.963127
H	-1.503699	0.328725	-3.888585
H	-2.459956	1.431548	0.841635
H	-1.496871	0.437137	1.928599
H	6.030371	-1.720607	1.229511
H	6.992872	-0.282795	1.547732
H	6.818372	-0.876721	-0.100064

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	1.775489
O2	C14	1.417239
O2	C10	1.393192
O3	C16	1.213195
N4	C16	1.361631
N4	C5	1.430572
N4	C10	1.455243
C5	C6	1.405088
C5	C7	1.398227
C6	C8	1.509287
C6	C11	1.389920
C7	C12	1.393866
C7	C9	1.506399
C8	H22	1.093278
C8	C18	1.519757
C8	H23	1.091845
C9	H24	1.090002
C9	C19	1.526528
C9	H25	1.092925
C10	H26	1.093909
C10	H27	1.089344
C11	C15	1.387647
C11	H28	1.081617
C12	C15	1.380962
C12	H29	1.083748
C13	H30	1.094296
C13	H31	1.095067
C13	C14	1.514038
C13	C17	1.524542
C14	H32	1.096097
C14	H33	1.098181
C15	H34	1.082790
C16	C20	1.522208
C17	H36	1.094469
C17	H35	1.094073
C17	C21	1.520346
C18	H38	1.090678
C18	H37	1.090400
C18	H39	1.091141
C19	H42	1.090682
C19	H40	1.090800
C19	H41	1.090771
C20	H43	1.089831
C20	H44	1.089197
C21	H46	1.091024
C21	H45	1.091705
C21	H47	1.091782

Solvation input


CPCM Dielectric	-0.02678098Eh
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	-1329.00328446	Eh
Nuclear Repulsion	1927.80754663	Eh
Electronic Energy	-3256.81083109	Eh
One Electron Energy	-5646.45028456	Eh
Two Electron Energy	2389.63945348	Eh
Potential Energy	-2653.24948719	Eh
Kinetic Energy	1324.24620273	Eh
Virial Ratio	2.00359229
Dispersion correction	-0.025164068	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	21.44637	-22.39198	-0.94561
y	-17.71046	16.08527	-1.62519
z	-10.42340	9.62654	-0.79686
μ [Debye]			5.19075

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1329.00328446	Eh
Final Single Point Energy	-1329.02844853
CPCM Dielectric	-0.02678098	Eh
Nuclear Repulsion	1927.80754663	Eh
Dispersion correction	-0.025164068	Eh

Report data

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