butachlor_CONF322_octanol

Title:	butachlor_CONF322_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/368741
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_CONF322_octanol
Cl	-1.282944	2.973286	2.327857
O	1.811219	-1.031689	-0.813369
O	0.795498	2.100546	0.533406
N	-0.154425	0.226932	-0.320385
C	-1.290570	-0.637595	-0.388630
C	-1.412949	-1.706839	0.507794
C	-2.262991	-0.392869	-1.370578
C	-0.397643	-2.014773	1.577391
C	-2.172387	0.747442	-2.351752
C	0.941868	-0.030196	-1.240987
C	-2.535192	-2.525994	0.406954
C	-3.363135	-1.241173	-1.438500
C	3.968730	0.078039	-0.469000
C	2.788243	-0.654025	0.145485
C	-3.501931	-2.299932	-0.556748
C	-0.137573	1.325732	0.482024
C	5.012363	0.448964	0.577299
C	0.327415	-3.334430	1.330087
C	-1.911145	0.279682	-3.781577
C	-1.401580	1.525633	1.306845
C	6.250060	1.085811	-0.034264
H	-0.911731	-2.069280	2.540125
H	0.331738	-1.211925	1.670038
H	-1.400106	1.458611	-2.058597
H	-3.115449	1.299462	-2.329089
H	1.451902	0.913766	-1.441205
H	0.512657	-0.385535	-2.177091
H	-2.653848	-3.349298	1.101580
H	-4.127663	-1.059474	-2.184874
H	3.631521	0.987792	-0.974800
H	4.422976	-0.557832	-1.234546
H	3.131159	-1.586532	0.599122
H	2.346938	-0.059599	0.952125
H	-4.370094	-2.943898	-0.615784
H	4.569855	1.134536	1.305695
H	5.303909	-0.444257	1.138358
H	-0.361702	-4.178981	1.342788
H	1.076422	-3.510792	2.102880
H	0.834427	-3.336215	0.366548
H	-0.971072	-0.267199	-3.862571
H	-1.856147	1.132938	-4.458878
H	-2.705750	-0.375033	-4.141452
H	-2.271582	1.639722	0.660200
H	-1.583556	0.672598	1.959273
H	5.999966	1.992065	-0.589377
H	6.746514	0.403349	-0.726739
H	6.976712	1.361466	0.731267

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	1.775455
O2	C10	1.393419
O2	C14	1.420073
O3	C16	1.213919
N4	C10	1.454469
N4	C16	1.360700
N4	C5	1.429297
C5	C7	1.403465
C5	C6	1.400655
C6	C11	1.393059
C6	C8	1.506555
C7	C9	1.507057
C7	C12	1.390881
C8	H22	1.092755
C8	H23	1.088644
C8	C18	1.525897
C9	H25	1.092980
C9	C19	1.526907
C9	H24	1.090009
C10	H26	1.091461
C10	H27	1.089394
C11	H28	1.083704
C11	C15	1.383622
C12	C15	1.384818
C12	H29	1.083786
C13	H30	1.094164
C13	C17	1.523646
C13	H31	1.093952
C13	C14	1.518901
C14	H32	1.092221
C14	H33	1.094879
C15	H34	1.082536
C16	C20	1.522499
C17	C21	1.520354
C17	H35	1.093793
C17	H36	1.094363
C18	H38	1.090561
C18	H39	1.088794
C18	H37	1.090096
C19	H41	1.090783
C19	H40	1.090585
C19	H42	1.090669
C20	H43	1.089986
C20	H44	1.089241
C21	H47	1.090893
C21	H45	1.091785
C21	H46	1.091670

Solvation input


CPCM Dielectric	-0.02638287Eh
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	-1329.00231819	Eh
Nuclear Repulsion	1936.02692293	Eh
Electronic Energy	-3265.02924111	Eh
One Electron Energy	-5663.10606279	Eh
Two Electron Energy	2398.07682167	Eh
Potential Energy	-2653.25482740	Eh
Kinetic Energy	1324.25250922	Eh
Virial Ratio	2.00358678
Dispersion correction	-0.025819157	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	21.31782	-22.41306	-1.09524
y	-15.62380	14.11521	-1.50859
z	-12.78143	12.04956	-0.73188
μ [Debye]			5.09060

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1329.00231819	Eh
Final Single Point Energy	-1329.02813734
CPCM Dielectric	-0.02638287	Eh
Nuclear Repulsion	1936.02692293	Eh
Dispersion correction	-0.025819157	Eh

Report data

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