butachlor_CONF1473_octanol

Title:	butachlor_CONF1473_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/368757
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_CONF1473_octanol
Cl	-3.419873	2.404531	2.173272
O	1.856116	0.428122	-0.477564
O	-0.550691	2.593947	1.899522
N	-0.154372	0.838778	0.545463
C	-0.620433	-0.340548	-0.110887
C	-0.593736	-1.560425	0.576094
C	-1.082369	-0.253699	-1.428827
C	-0.085991	-1.690636	1.986885
C	-1.122722	1.038069	-2.202525
C	1.277016	1.127194	0.572154
C	-1.031139	-2.702746	-0.086753
C	-1.518857	-1.419586	-2.052068
C	3.777368	-0.249830	-1.711343
C	3.266673	0.525638	-0.513583
C	-1.490387	-2.635835	-1.391693
C	-0.968776	1.646453	1.260450
C	3.459476	-1.743570	-1.695903
C	1.340957	-2.230619	2.043206
C	-0.092127	1.086130	-3.327134
C	-2.443207	1.275084	1.212735
C	4.198420	-2.516764	-0.613160
H	-0.743924	-2.371016	2.532725
H	-0.133151	-0.735733	2.511896
H	-0.972713	1.894113	-1.544714
H	-2.121169	1.153538	-2.632421
H	1.707264	0.825244	1.539031
H	1.422491	2.208595	0.461925
H	-1.018037	-3.653889	0.432794
H	-1.889022	-1.369640	-3.069451
H	4.861309	-0.106593	-1.755927
H	3.374463	0.204932	-2.621038
H	3.697485	0.141333	0.420861
H	3.574588	1.576404	-0.595672
H	-1.834473	-3.532188	-1.891966
H	2.381956	-1.896500	-1.593286
H	3.724302	-2.161590	-2.670893
H	1.414872	-3.210743	1.569499
H	1.672861	-2.336039	3.077190
H	2.040685	-1.565521	1.537336
H	0.923391	1.024240	-2.936747
H	-0.179155	2.020240	-3.884378
H	-0.228850	0.267486	-4.035051
H	-2.819156	1.294184	0.190315
H	-2.603777	0.271557	1.606753
H	3.981629	-2.142127	0.388523
H	5.279748	-2.458655	-0.755546
H	3.923501	-3.572631	-0.626537

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	1.775432
O2	C14	1.414382
O2	C10	1.387792
O3	C16	1.216944
N4	C16	1.351591
N4	C5	1.427872
N4	C10	1.460400
C5	C6	1.400270
C5	C7	1.399247
C6	C11	1.391253
C6	C8	1.505022
C7	C12	1.392208
C7	C9	1.506287
C8	C18	1.526740
C8	H22	1.092581
C8	H23	1.090734
C9	C19	1.526166
C9	H24	1.089968
C9	H25	1.093179
C10	H26	1.100517
C10	H27	1.096696
C11	H28	1.083870
C11	C15	1.385011
C12	C15	1.384257
C12	H29	1.083783
C13	C14	1.515516
C13	H30	1.094273
C13	H31	1.093931
C13	C17	1.527270
C14	H32	1.098397
C14	H33	1.098025
C15	H34	1.082644
C16	C20	1.521229
C17	C21	1.521907
C17	H36	1.093380
C17	H35	1.093146
C18	H39	1.089899
C18	H37	1.091103
C18	H38	1.091053
C19	H40	1.089729
C19	H42	1.090879
C19	H41	1.091172
C20	H44	1.090000
C20	H43	1.089516
C21	H45	1.091201
C21	H46	1.092209
C21	H47	1.091153

Solvation input


CPCM Dielectric	-0.02738801Eh
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	-1328.99772759	Eh
Nuclear Repulsion	1982.43525344	Eh
Electronic Energy	-3311.43298103	Eh
One Electron Energy	-5756.03644330	Eh
Two Electron Energy	2444.60346228	Eh
Potential Energy	-2653.24533587	Eh
Kinetic Energy	1324.24760829	Eh
Virial Ratio	2.00358703
Dispersion correction	-0.028143038	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	32.04359	-31.04050	1.00309
y	-20.21566	18.25371	-1.96195
z	-16.58104	15.24092	-1.34012
μ [Debye]			6.55535

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1328.99772759	Eh
Final Single Point Energy	-1329.02587063
CPCM Dielectric	-0.02738801	Eh
Nuclear Repulsion	1982.43525344	Eh
Dispersion correction	-0.028143038	Eh

Report data

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