butachlor_CONF884_octanol

Title:	butachlor_CONF884_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/368700
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_CONF884_octanol
Cl	-3.052075	1.982904	1.360410
O	2.149887	0.638877	-0.151469
O	0.268303	2.423471	1.752298
N	-0.126293	0.857399	0.167990
C	-0.815071	-0.321218	-0.254234
C	-0.503110	-1.559200	0.326412
C	-1.767604	-0.209881	-1.275849
C	0.517602	-1.740210	1.423716
C	-2.092136	1.092222	-1.960378
C	1.003022	1.291363	-0.613453
C	-1.181257	-2.686033	-0.131777
C	-2.424948	-1.362711	-1.694714
C	4.464606	0.130809	-0.360648
C	3.333512	1.028175	-0.817240
C	-2.136519	-2.592460	-1.128829
C	-0.410688	1.507766	1.326640
C	4.308690	-1.324683	-0.787060
C	-0.076462	-2.281063	2.721320
C	-1.605631	1.128070	-3.407361
C	-1.667732	1.089254	2.065376
C	5.429217	-2.208356	-0.260974
H	1.045533	-0.813233	1.633353
H	1.278931	-2.439902	1.067265
H	-1.673343	1.936776	-1.414638
H	-3.175515	1.232534	-1.947598
H	1.100105	2.379612	-0.542634
H	0.812238	1.041825	-1.662588
H	-0.952201	-3.653546	0.299095
H	-3.173803	-1.292196	-2.475090
H	4.557962	0.197209	0.728501
H	5.395477	0.533221	-0.770605
H	3.565292	2.078520	-0.594932
H	3.208495	0.952357	-1.906978
H	-2.654717	-3.480758	-1.467307
H	3.348744	-1.716717	-0.441098
H	4.282646	-1.376277	-1.880003
H	-0.800848	-1.589979	3.154166
H	0.710469	-2.434566	3.460872
H	-0.578350	-3.237996	2.574810
H	-2.064673	0.340162	-4.006038
H	-0.523757	1.004294	-3.473528
H	-1.857864	2.082297	-3.871976
H	-1.900028	0.031391	2.003580
H	-1.580380	1.377960	3.109527
H	5.325111	-3.236420	-0.611241
H	5.434212	-2.233713	0.830696
H	6.408378	-1.849304	-0.584688

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	1.792203
O2	C10	1.398022
O2	C14	1.412718
O3	C16	1.216852
N4	C10	1.440254
N4	C16	1.358796
N4	C5	1.428925
C5	C6	1.402522
C5	C7	1.401218
C6	C11	1.392686
C6	C8	1.509534
C7	C12	1.391606
C7	C9	1.506444
C8	H22	1.087173
C8	C18	1.526175
C8	H23	1.093731
C9	H25	1.092502
C9	C19	1.527001
C9	H24	1.089262
C10	H27	1.095149
C10	H26	1.094864
C11	H28	1.083605
C11	C15	1.383978
C12	C15	1.384088
C12	H29	1.083856
C13	H30	1.095157
C13	C14	1.514304
C13	H31	1.093856
C13	C17	1.524662
C14	H32	1.098348
C14	H33	1.099503
C15	H34	1.082668
C16	C20	1.516919
C17	C21	1.520929
C17	H36	1.094470
C17	H35	1.093104
C18	H38	1.090762
C18	H37	1.090728
C18	H39	1.090448
C19	H42	1.090889
C19	H41	1.090940
C19	H40	1.090840
C20	H43	1.084829
C20	H44	1.086845
C21	H46	1.091976
C21	H47	1.092001
C21	H45	1.091073

Solvation input


CPCM Dielectric	-0.02605438Eh
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	-1329.00014575	Eh
Nuclear Repulsion	1960.99402266	Eh
Electronic Energy	-3289.99416842	Eh
One Electron Energy	-5713.48116348	Eh
Two Electron Energy	2423.48699506	Eh
Potential Energy	-2653.26128856	Eh
Kinetic Energy	1324.26114281	Eh
Virial Ratio	2.00357860
Dispersion correction	-0.025930219	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	27.57185	-27.45425	0.11760
y	-16.54664	15.03064	-1.51600
z	-10.73803	9.48753	-1.25051
μ [Debye]			5.00409

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1329.00014575	Eh
Final Single Point Energy	-1329.02607597
CPCM Dielectric	-0.02605438	Eh
Nuclear Repulsion	1960.99402266	Eh
Dispersion correction	-0.025930219	Eh

Report data

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