butachlor_CONF137_gas

Title:	butachlor_CONF137_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/368922
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_CONF137_gas
Cl	-2.658955	1.274325	2.279983
O	2.304682	-0.257643	-0.090115
O	0.678067	2.001584	1.858638
N	0.073663	0.152895	0.692757
C	-0.913295	-0.556413	-0.054125
C	-1.625620	-1.585740	0.580742
C	-1.136754	-0.235388	-1.396096
C	-1.357096	-1.958254	2.018013
C	-0.362842	0.825803	-2.131992
C	1.362751	-0.491805	0.900647
C	-2.575206	-2.278515	-0.159396
C	-2.111338	-0.943875	-2.092740
C	4.351365	0.827344	-0.708140
C	3.017793	0.962440	-0.001721
C	-2.823094	-1.958156	-1.483361
C	-0.158864	1.383291	1.240554
C	4.261668	0.558094	-2.204706
C	-2.567659	-2.473181	2.786216
C	0.600765	0.222746	-3.152083
C	-1.552352	1.967848	1.061279
C	5.630738	0.532917	-2.869666
H	-0.952823	-1.097955	2.550285
H	-0.569109	-2.719327	2.043601
H	0.202539	1.453364	-1.444007
H	-1.066224	1.488631	-2.643892
H	1.185950	-1.566926	0.901239
H	1.734750	-0.195759	1.886383
H	-3.142106	-3.074372	0.304233
H	-2.306534	-0.694480	-3.129051
H	4.937957	0.040221	-0.224379
H	4.899608	1.760526	-0.542314
H	3.183441	1.230388	1.047399
H	2.440072	1.782033	-0.448583
H	-3.576076	-2.502119	-2.038400
H	3.753867	-0.392642	-2.377846
H	3.639659	1.326137	-2.675101
H	-2.314794	-2.604154	3.837757
H	-2.918754	-3.438077	2.421150
H	-3.395903	-1.767874	2.726381
H	1.322629	-0.423297	-2.656266
H	1.150068	1.004547	-3.677109
H	0.072066	-0.371856	-3.897439
H	-1.494633	3.037625	1.242692
H	-1.986241	1.783490	0.082186
H	6.147060	1.487539	-2.754793
H	5.553828	0.327240	-3.937322
H	6.268169	-0.237585	-2.432820

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	1.786277
O2	C10	1.386966
O2	C14	1.415960
O3	C16	1.210276
N4	C10	1.456229
N4	C5	1.426547
N4	C16	1.366757
C5	C7	1.397812
C5	C6	1.403559
C6	C8	1.508847
C6	C11	1.389048
C7	C9	1.505526
C7	C12	1.391790
C8	H22	1.089433
C8	C18	1.523400
C8	H23	1.095815
C9	H25	1.093677
C9	H24	1.089409
C9	C19	1.527351
C10	H27	1.094396
C10	H26	1.089561
C11	C15	1.384544
C11	H28	1.081534
C12	H29	1.083623
C12	C15	1.380835
C13	C14	1.515154
C13	H31	1.094942
C13	C17	1.523237
C13	H30	1.094385
C14	H32	1.095394
C14	H33	1.097807
C15	H34	1.082103
C16	C20	1.521728
C17	C21	1.522222
C17	H36	1.094558
C17	H35	1.091668
C18	H37	1.089419
C18	H39	1.089507
C18	H38	1.089755
C19	H42	1.090243
C19	H40	1.088253
C19	H41	1.090229
C20	H43	1.086584
C20	H44	1.086679
C21	H45	1.091369
C21	H46	1.090003
C21	H47	1.091250

Total SCF energy

	Value	Units
Total Energy	-1328.97720327	Eh
Nuclear Repulsion	1969.36262963	Eh
Electronic Energy	-3298.33983289	Eh
One Electron Energy	-5729.79695688	Eh
Two Electron Energy	2431.45712399	Eh
Potential Energy	-2653.28331118	Eh
Kinetic Energy	1324.30610792	Eh
Virial Ratio	2.00352720
Dispersion correction	-0.027351934	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	24.82991	-25.06470	-0.23478
y	-6.39708	5.91354	-0.48354
z	-18.68555	17.89292	-0.79262
μ [Debye]			2.43427

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1328.97720327	Eh
Final Single Point Energy	-1329.0045552
Nuclear Repulsion	1969.36262963	Eh
Dispersion correction	-0.027351934	Eh

Report data

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