butachlor_CONF185_gas

Title:	butachlor_CONF185_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/368902
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_CONF185_gas
Cl	-0.661763	2.748469	0.760518
O	1.921257	-1.050214	-1.108785
O	1.497501	0.548514	1.817918
N	0.143658	-0.642943	0.447740
C	-1.171373	-0.962649	-0.006645
C	-1.909078	-1.910824	0.717096
C	-1.687935	-0.372336	-1.164310
C	-1.382620	-2.575953	1.963087
C	-0.909981	0.583117	-2.026880
C	1.242012	-1.498783	0.010580
C	-3.189015	-2.231796	0.283972
C	-2.980764	-0.714699	-1.554105
C	2.783360	1.231672	-1.306582
C	3.050624	-0.212317	-0.916618
C	-3.729554	-1.629959	-0.839549
C	0.398660	0.349581	1.349118
C	4.037507	2.100116	-1.240152
C	-1.857889	-1.898133	3.246541
C	-0.471410	-0.056931	-3.341565
C	-0.760754	1.255355	1.736746
C	4.619891	2.235744	0.161857
H	-0.292847	-2.617428	1.961360
H	-1.721072	-3.614767	1.968511
H	-0.035400	0.956445	-1.502270
H	-1.534829	1.455022	-2.233866
H	0.796071	-2.457533	-0.256863
H	1.917356	-1.649636	0.858680
H	-3.767007	-2.963656	0.836136
H	-3.400776	-0.252044	-2.439459
H	2.019073	1.664654	-0.655691
H	2.381058	1.251077	-2.323981
H	3.849512	-0.610421	-1.551683
H	3.397420	-0.273183	0.118977
H	-4.730948	-1.883100	-1.162301
H	4.798381	1.704586	-1.920419
H	3.787127	3.092991	-1.620150
H	-2.946107	-1.852440	3.289512
H	-1.483278	-0.878376	3.331176
H	-1.510337	-2.443187	4.124104
H	0.194725	-0.898364	-3.160288
H	0.066100	0.666522	-3.955774
H	-1.322387	-0.415503	-3.921905
H	-1.747057	0.827516	1.581886
H	-0.640478	1.539006	2.779865
H	5.420449	2.975416	0.184327
H	5.039410	1.297951	0.526867
H	3.855735	2.546254	0.875774

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	1.786676
O2	C10	1.384040
O2	C14	1.419320
O3	C16	1.211115
N4	C10	1.459436
N4	C16	1.364776
N4	C5	1.427580
C5	C6	1.402514
C5	C7	1.398390
C6	C11	1.388833
C6	C8	1.507331
C7	C12	1.393040
C7	C9	1.504038
C8	H22	1.090563
C8	H23	1.092572
C8	C18	1.527277
C9	C19	1.526566
C9	H25	1.092473
C9	H24	1.086039
C10	H27	1.094587
C10	H26	1.090684
C11	H28	1.083780
C11	C15	1.384446
C12	H29	1.083657
C12	C15	1.381658
C13	C17	1.526923
C13	H31	1.094223
C13	H30	1.093283
C13	C14	1.519410
C14	H32	1.095453
C14	H33	1.093814
C15	H34	1.082146
C16	C20	1.521487
C17	C21	1.524203
C17	H36	1.092195
C17	H35	1.094594
C18	H38	1.089679
C18	H37	1.090024
C18	H39	1.089951
C19	H42	1.090656
C19	H41	1.090667
C19	H40	1.088396
C20	H44	1.087668
C20	H43	1.086196
C21	H45	1.090189
C21	H46	1.090268
C21	H47	1.090884

Total SCF energy

	Value	Units
Total Energy	-1328.97427445	Eh
Nuclear Repulsion	2005.78553646	Eh
Electronic Energy	-3334.75981091	Eh
One Electron Energy	-5802.79956454	Eh
Two Electron Energy	2468.03975363	Eh
Potential Energy	-2653.27560115	Eh
Kinetic Energy	1324.30132669	Eh
Virial Ratio	2.00352861
Dispersion correction	-0.029107222	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	12.66167	-13.54008	-0.87840
y	-6.48879	5.63778	-0.85101
z	-5.39025	5.44397	0.05373
μ [Debye]			3.11169

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1328.97427445	Eh
Final Single Point Energy	-1329.00338168
Nuclear Repulsion	2005.78553646	Eh
Dispersion correction	-0.029107222	Eh

Report data

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