butachlor_CONF343_octanol

Title:	butachlor_CONF343_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/368738
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_CONF343_octanol
Cl	-1.519681	2.878102	2.460526
O	1.879477	-0.301684	-1.148800
O	0.449761	2.420290	0.417073
N	-0.281090	0.456553	-0.442822
C	-1.271430	-0.573835	-0.449413
C	-1.106132	-1.711712	0.349884
C	-2.396203	-0.418391	-1.273411
C	0.080987	-1.928204	1.249987
C	-2.607962	0.782876	-2.157510
C	0.740309	0.428119	-1.478594
C	-2.094735	-2.692300	0.313155
C	-3.358148	-1.422883	-1.278108
C	4.059267	-0.480657	-0.182336
C	2.785487	0.334309	-0.263190
C	-3.211540	-2.552751	-0.491317
C	-0.351059	1.508700	0.417390
C	5.068707	0.158732	0.764254
C	0.987462	-3.055869	0.763099
C	-2.420201	0.460997	-3.638178
C	-1.522959	1.463453	1.387042
C	6.343729	-0.657346	0.907690
H	-0.283065	-2.174554	2.250858
H	0.661859	-1.013076	1.358201
H	-1.942456	1.600458	-1.880471
H	-3.624362	1.153353	-2.003344
H	0.989943	1.457136	-1.753082
H	0.307438	-0.063061	-2.349013
H	-1.987761	-3.573135	0.935451
H	-4.238418	-1.309960	-1.900271
H	4.498958	-0.578634	-1.179674
H	3.824680	-1.492818	0.162771
H	2.351967	0.430565	0.739203
H	3.010202	1.348388	-0.618444
H	-3.974066	-3.321363	-0.498675
H	5.316452	1.162983	0.407553
H	4.610656	0.291922	1.749150
H	1.366243	-2.860127	-0.239409
H	0.458902	-4.009805	0.737067
H	1.843224	-3.174313	1.429170
H	-2.588656	1.349686	-4.247920
H	-3.119944	-0.305927	-3.972854
H	-1.411811	0.101930	-3.847316
H	-2.471661	1.451061	0.850963
H	-1.480926	0.569836	2.009013
H	6.136182	-1.652014	1.307086
H	7.051011	-0.174640	1.583728
H	6.845232	-0.787656	-0.053333

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	1.775841
O2	C14	1.417620
O2	C10	1.392509
O3	C16	1.213387
N4	C16	1.360836
N4	C5	1.429166
N4	C10	1.454953
C5	C6	1.400344
C5	C7	1.402943
C6	C8	1.505425
C6	C11	1.392924
C7	C12	1.390814
C7	C9	1.506491
C8	H23	1.089303
C8	C18	1.526560
C8	H22	1.093145
C9	H25	1.092744
C9	H24	1.089995
C9	C19	1.526839
C10	H26	1.093863
C10	H27	1.089158
C11	C15	1.383439
C11	H28	1.083774
C12	C15	1.384607
C12	H29	1.083842
C13	H30	1.094354
C13	H31	1.094806
C13	C14	1.514339
C13	C17	1.524408
C14	H33	1.097752
C14	H32	1.096356
C15	H34	1.082712
C16	C20	1.521717
C17	H35	1.094136
C17	H36	1.094336
C17	C21	1.520605
C18	H38	1.090893
C18	H39	1.090875
C18	H37	1.089409
C19	H42	1.090650
C19	H40	1.090839
C19	H41	1.090789
C20	H43	1.089757
C20	H44	1.089571
C21	H45	1.091768
C21	H47	1.091811
C21	H46	1.091000

Solvation input


CPCM Dielectric	-0.02674170Eh
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	-1329.00354250	Eh
Nuclear Repulsion	1932.80324390	Eh
Electronic Energy	-3261.80678640	Eh
One Electron Energy	-5656.57235062	Eh
Two Electron Energy	2394.76556422	Eh
Potential Energy	-2653.25381430	Eh
Kinetic Energy	1324.25027181	Eh
Virial Ratio	2.00358941
Dispersion correction	-0.025888843	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	22.96545	-23.96179	-0.99634
y	-18.60551	16.92159	-1.68392
z	-11.74135	11.03327	-0.70808
μ [Debye]			5.28893

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1329.0035425	Eh
Final Single Point Energy	-1329.02943134
CPCM Dielectric	-0.0267417	Eh
Nuclear Repulsion	1932.8032439	Eh
Dispersion correction	-0.025888843	Eh

Report data

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