butachlor_CONF611_gas

Title:	butachlor_CONF611_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/368823
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_CONF611_gas
Cl	-1.081264	2.951793	2.310634
O	1.981106	-0.481696	-0.891230
O	0.781082	2.190381	0.242615
N	-0.205546	0.308699	-0.529734
C	-1.280209	-0.624847	-0.455854
C	-1.191713	-1.731688	0.395939
C	-2.413154	-0.408821	-1.252034
C	0.003566	-2.005309	1.269299
C	-2.536524	0.768940	-2.182894
C	0.861246	0.091000	-1.485435
C	-2.260626	-2.622182	0.431884
C	-3.456161	-1.324505	-1.186288
C	4.263725	-0.462805	-0.209358
C	3.200100	0.216684	-1.049126
C	-3.382927	-2.425900	-0.351263
C	-0.118392	1.389468	0.304309
C	3.989998	-0.483769	1.292533
C	0.855116	-3.162558	0.751462
C	-2.172625	0.421754	-3.625294
C	-1.254078	1.503118	1.316604
C	3.899591	0.897948	1.926811
H	-0.349879	-2.241876	2.276598
H	0.632244	-1.120709	1.360764
H	-1.918651	1.602185	-1.846481
H	-3.568116	1.127581	-2.156845
H	1.104396	1.043400	-1.966986
H	0.463410	-0.588327	-2.243747
H	-2.209515	-3.478621	1.093753
H	-4.340369	-1.163743	-1.791747
H	5.209171	0.055165	-0.399340
H	4.399351	-1.486122	-0.570370
H	3.080963	1.265668	-0.757614
H	3.516924	0.205288	-2.101063
H	-4.206584	-3.126114	-0.303975
H	3.071576	-1.042250	1.488072
H	4.790941	-1.050024	1.775104
H	0.275071	-4.082540	0.672764
H	1.690427	-3.351715	1.426153
H	1.267283	-2.934170	-0.229106
H	-1.135313	0.099387	-3.712667
H	-2.306271	1.285263	-4.276943
H	-2.798098	-0.385652	-4.006306
H	-2.221780	1.538322	0.816046
H	-1.266652	0.632336	1.972838
H	4.800574	1.482778	1.730494
H	3.791385	0.823561	3.009264
H	3.047867	1.468046	1.557001

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	1.765395
O2	C10	1.391096
O2	C14	1.413723
O3	C16	1.205952
N4	C16	1.367949
N4	C5	1.425436
N4	C10	1.448724
C5	C7	1.401476
C5	C6	1.399457
C6	C8	1.505430
C6	C11	1.391706
C7	C12	1.389483
C7	C9	1.506267
C8	C18	1.527258
C8	H23	1.089091
C8	H22	1.093407
C9	H25	1.092467
C9	H24	1.090522
C9	C19	1.527573
C10	H26	1.094568
C10	H27	1.093067
C11	C15	1.382536
C11	H28	1.083592
C12	C15	1.384088
C12	H29	1.083628
C13	H30	1.094648
C13	C14	1.515986
C13	H31	1.093573
C13	C17	1.526775
C14	H32	1.095235
C14	H33	1.098671
C15	H34	1.082103
C16	C20	1.525595
C17	H35	1.092536
C17	H36	1.093174
C17	C21	1.523031
C18	H38	1.090290
C18	H39	1.087914
C18	H37	1.090418
C19	H40	1.089757
C19	H41	1.090025
C19	H42	1.090088
C20	H43	1.090066
C20	H44	1.090441
C21	H46	1.090388
C21	H45	1.091942
C21	H47	1.089589

Total SCF energy

	Value	Units
Total Energy	-1328.97590625	Eh
Nuclear Repulsion	1975.68428774	Eh
Electronic Energy	-3304.66019398	Eh
One Electron Energy	-5742.52001262	Eh
Two Electron Energy	2437.85981864	Eh
Potential Energy	-2653.28665507	Eh
Kinetic Energy	1324.31074883	Eh
Virial Ratio	2.00352271
Dispersion correction	-0.027579368	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	16.72993	-17.44290	-0.71296
y	-16.75818	15.50442	-1.25376
z	-10.41148	9.52537	-0.88611
μ [Debye]			4.30264

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1328.97590625	Eh
Final Single Point Energy	-1329.00348562
Nuclear Repulsion	1975.68428774	Eh
Dispersion correction	-0.027579368	Eh

Report data

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