butachlor_CONF423_gas

Title:	butachlor_CONF423_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/368847
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_CONF423_gas
Cl	-3.243384	1.941820	1.056118
O	2.123428	0.430768	-0.150943
O	-0.032231	2.586114	2.009268
N	-0.112198	0.973021	0.410194
C	-0.703922	-0.224471	-0.083116
C	-0.410683	-1.444428	0.543797
C	-1.515582	-0.168002	-1.222110
C	0.474861	-1.563912	1.759858
C	-1.801499	1.110830	-1.963707
C	1.131243	1.402302	-0.211428
C	-0.963953	-2.605057	0.014352
C	-2.055436	-1.353650	-1.708923
C	3.500683	-1.261428	-1.101492
C	2.318747	-0.340598	-1.319144
C	-1.783522	-2.564506	-1.099424
C	-0.595296	1.646237	1.497784
C	4.819255	-0.536315	-0.863612
C	-0.270859	-2.039715	3.005835
C	-1.131094	1.150445	-3.336279
C	-1.946296	1.191372	2.029467
C	5.984499	-1.498287	-0.683594
H	0.983450	-0.626719	1.971386
H	1.269931	-2.279006	1.531579
H	-1.496521	1.975748	-1.377242
H	-2.882322	1.208396	-2.088454
H	1.470759	2.283910	0.327961
H	0.927638	1.687009	-1.251122
H	-0.741398	-3.557404	0.481056
H	-2.699942	-1.322961	-2.579522
H	3.587007	-1.902430	-1.984425
H	3.283884	-1.930080	-0.262313
H	2.514399	0.317818	-2.178694
H	1.428556	-0.932673	-1.562063
H	-2.207844	-3.478472	-1.493960
H	5.021832	0.128974	-1.708983
H	4.731539	0.105513	0.014662
H	-1.042959	-1.334016	3.313058
H	0.417451	-2.151298	3.843531
H	-0.756644	-3.002572	2.847276
H	-0.047169	1.057738	-3.256958
H	-1.347968	2.089823	-3.844941
H	-1.477639	0.339742	-3.977449
H	-2.102418	0.117222	1.997397
H	-2.048618	1.549758	3.050306
H	6.118463	-2.131973	-1.562387
H	5.825868	-2.155960	0.172871
H	6.920492	-0.964772	-0.517847

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	1.786902
O2	C10	1.389952
O2	C14	1.413453
O3	C16	1.209143
N4	C10	1.454937
N4	C16	1.367280
N4	C5	1.423896
C5	C7	1.399746
C5	C6	1.402606
C6	C11	1.390496
C6	C8	1.509062
C7	C9	1.505698
C7	C12	1.390752
C8	H22	1.087078
C8	H23	1.093438
C8	C18	1.528053
C9	H24	1.088594
C9	H25	1.092364
C9	C19	1.528060
C10	H26	1.087862
C10	H27	1.097031
C11	H28	1.083655
C11	C15	1.383414
C12	C15	1.382606
C12	H29	1.083639
C13	H30	1.094489
C13	H31	1.094677
C13	C17	1.523485
C13	C14	1.514025
C14	H32	1.100281
C14	H33	1.096359
C15	H34	1.082147
C16	C20	1.521443
C17	H36	1.091331
C17	H35	1.094668
C17	C21	1.521706
C18	H37	1.090200
C18	H39	1.090056
C18	H38	1.089934
C19	H42	1.090152
C19	H41	1.090047
C19	H40	1.090770
C20	H44	1.086749
C20	H43	1.085910
C21	H47	1.090043
C21	H45	1.091687
C21	H46	1.091435

Total SCF energy

	Value	Units
Total Energy	-1328.97364288	Eh
Nuclear Repulsion	1983.11021015	Eh
Electronic Energy	-3312.08385303	Eh
One Electron Energy	-5757.06975709	Eh
Two Electron Energy	2444.98590405	Eh
Potential Energy	-2653.29084365	Eh
Kinetic Energy	1324.31720077	Eh
Virial Ratio	2.00351611
Dispersion correction	-0.027717678	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	28.19434	-28.16250	0.03184
y	-17.01867	15.63755	-1.38113
z	-11.28759	10.36968	-0.91790
μ [Debye]			4.21592

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1328.97364288	Eh
Final Single Point Energy	-1329.00136056
Nuclear Repulsion	1983.11021015	Eh
Dispersion correction	-0.027717678	Eh

Report data

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