butachlor_CONF1191_octanol

Title:	butachlor_CONF1191_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/368770
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_CONF1191_octanol
Cl	-1.733087	1.559676	2.848861
O	1.916597	0.239644	-0.189114
O	0.147911	2.689443	0.565251
N	-0.344675	0.703323	-0.390534
C	-1.224476	-0.410798	-0.558710
C	-1.235973	-1.448821	0.379037
C	-2.045125	-0.437411	-1.694199
C	-0.308279	-1.514747	1.563125
C	-2.050728	0.667645	-2.717118
C	0.925170	0.679336	-1.072420
C	-2.129987	-2.499611	0.179606
C	-2.910473	-1.512456	-1.860323
C	4.198374	-0.344965	0.206108
C	3.203404	0.239076	-0.773953
C	-2.962890	-2.532909	-0.924137
C	-0.630745	1.769166	0.400713
C	5.615210	-0.339676	-0.354278
C	0.757209	-2.594060	1.385534
C	-3.143278	1.700844	-2.459494
C	-1.982384	1.793428	1.091299
C	6.624205	-0.957960	0.600961
H	-0.893238	-1.734750	2.459014
H	0.175838	-0.558055	1.745407
H	-2.208348	0.224658	-3.702771
H	-1.084843	1.171176	-2.765178
H	1.155507	1.678737	-1.458801
H	0.836389	0.001542	-1.928442
H	-2.166186	-3.305650	0.903318
H	-3.553297	-1.545825	-2.732222
H	3.905057	-1.370270	0.453385
H	4.169519	0.226522	1.139051
H	3.496543	1.262645	-1.047753
H	3.202288	-0.349885	-1.702233
H	-3.649518	-3.358777	-1.060271
H	5.635191	-0.882212	-1.304335
H	5.912489	0.687672	-0.584694
H	1.453041	-2.588877	2.225838
H	1.334250	-2.438467	0.473919
H	0.314154	-3.589424	1.330719
H	-2.998772	2.216476	-1.509387
H	-4.130716	1.237838	-2.439222
H	-3.147356	2.458145	-3.244636
H	-2.422259	2.779509	0.953129
H	-2.687662	1.040519	0.755295
H	6.380993	-2.000283	0.816297
H	6.650647	-0.424103	1.552955
H	7.632519	-0.936082	0.185206

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	1.790478
O2	C14	1.413474
O2	C10	1.398744
O3	C16	1.216671
N4	C16	1.357914
N4	C5	1.429545
N4	C10	1.441544
C5	C6	1.398926
C5	C7	1.401252
C6	C8	1.505665
C6	C11	1.393985
C7	C9	1.505836
C7	C12	1.390017
C8	C18	1.526997
C8	H23	1.087592
C8	H22	1.092335
C9	C19	1.525626
C9	H25	1.090315
C9	H24	1.092059
C10	H26	1.095969
C10	H27	1.095473
C11	C15	1.383143
C11	H28	1.083867
C12	C15	1.385827
C12	H29	1.083764
C13	H31	1.094446
C13	C17	1.523642
C13	C14	1.513799
C13	H30	1.094729
C14	H33	1.099354
C14	H32	1.099359
C15	H34	1.082612
C16	C20	1.518033
C17	H36	1.094034
C17	H35	1.094236
C17	C21	1.520798
C18	H37	1.091018
C18	H39	1.090895
C18	H38	1.090058
C19	H40	1.090624
C19	H42	1.090857
C19	H41	1.090788
C20	H43	1.088548
C20	H44	1.084983
C21	H45	1.091769
C21	H47	1.090884
C21	H46	1.091785

Solvation input


CPCM Dielectric	-0.02852317Eh
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	-1329.00158451	Eh
Nuclear Repulsion	1934.50269199	Eh
Electronic Energy	-3263.50427650	Eh
One Electron Energy	-5660.62111836	Eh
Two Electron Energy	2397.11684186	Eh
Potential Energy	-2653.26291950	Eh
Kinetic Energy	1324.26133498	Eh
Virial Ratio	2.00357954
Dispersion correction	-0.025494561	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	24.32525	-25.00496	-0.67971
y	-12.17202	10.76810	-1.40392
z	-14.51763	12.41988	-2.09775
μ [Debye]			6.64453

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1329.00158451	Eh
Final Single Point Energy	-1329.02707907
CPCM Dielectric	-0.02852317	Eh
Nuclear Repulsion	1934.50269199	Eh
Dispersion correction	-0.025494561	Eh

Report data

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