butachlor_CONF418_gas

Title:	butachlor_CONF418_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/368850
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_CONF418_gas
Cl	-2.435071	1.454031	2.477866
O	2.295237	-0.266009	-0.412860
O	0.610710	2.062878	1.470774
N	0.082339	0.119008	0.430125
C	-0.896378	-0.705040	-0.204377
C	-1.597400	-1.644530	0.566162
C	-1.113825	-0.581070	-1.582032
C	-1.293350	-1.859582	2.029175
C	-0.341666	0.372010	-2.457386
C	1.411561	-0.441256	0.641717
C	-2.562204	-2.421616	-0.066721
C	-2.092593	-1.375922	-2.168766
C	3.987624	0.964425	-1.553922
C	2.887596	1.014616	-0.514709
C	-2.818066	-2.283004	-1.418883
C	-0.216231	1.347620	0.953565
C	5.135706	0.025447	-1.205436
C	-2.498406	-2.211530	2.893124
C	-0.941457	1.773634	-2.540287
C	-1.672098	1.793004	0.897611
C	6.270225	0.099024	-2.216560
H	-0.818063	-0.973608	2.447331
H	-0.549835	-2.660185	2.111516
H	-0.313205	-0.050862	-3.463990
H	0.694368	0.427394	-2.130318
H	1.290502	-1.518117	0.759288
H	1.808550	-0.025915	1.573239
H	-3.123800	-3.149007	0.503751
H	-2.275499	-1.287158	-3.232912
H	4.371668	1.982960	-1.670369
H	3.562707	0.688607	-2.524525
H	3.295846	1.323945	0.456615
H	2.144861	1.769765	-0.798423
H	-3.574158	-2.896248	-1.891376
H	5.516929	0.276126	-0.210567
H	4.764763	-0.999008	-1.140122
H	-2.921323	-3.185503	2.648156
H	-3.284036	-1.464228	2.790468
H	-2.206579	-2.246627	3.942275
H	-1.994715	1.741605	-2.821314
H	-0.416688	2.369947	-3.286794
H	-0.864619	2.311534	-1.595702
H	-1.696466	2.870222	0.750695
H	-2.270848	1.304542	0.134993
H	7.077718	-0.587547	-1.961859
H	6.695924	1.102826	-2.264851
H	5.925385	-0.158080	-3.219604

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	1.787243
O2	C10	1.386985
O2	C14	1.414660
O3	C16	1.209517
N4	C10	1.457909
N4	C16	1.368437
N4	C5	1.428123
C5	C7	1.400209
C5	C6	1.402784
C6	C8	1.509669
C6	C11	1.391133
C7	C12	1.390695
C7	C9	1.506929
C8	C18	1.523954
C8	H23	1.095701
C8	H22	1.088899
C9	H25	1.087845
C9	H24	1.092192
C9	C19	1.526817
C10	H27	1.094460
C10	H26	1.090004
C11	C15	1.383120
C11	H28	1.081631
C12	H29	1.083393
C12	C15	1.382546
C13	C14	1.514115
C13	H31	1.094852
C13	H30	1.094743
C13	C17	1.523553
C14	H33	1.096540
C14	H32	1.098100
C15	H34	1.082124
C16	C20	1.523498
C17	H35	1.094502
C17	H36	1.091500
C17	C21	1.521486
C18	H39	1.089547
C18	H38	1.089134
C18	H37	1.089721
C19	H41	1.090066
C19	H42	1.089716
C19	H40	1.090575
C20	H43	1.087463
C20	H44	1.085672
C21	H47	1.091382
C21	H45	1.090090
C21	H46	1.091407

Total SCF energy

	Value	Units
Total Energy	-1328.97690342	Eh
Nuclear Repulsion	1956.65691663	Eh
Electronic Energy	-3285.63382005	Eh
One Electron Energy	-5704.27958141	Eh
Two Electron Energy	2418.64576136	Eh
Potential Energy	-2653.27339124	Eh
Kinetic Energy	1324.29648783	Eh
Virial Ratio	2.00353427
Dispersion correction	-0.026784487	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	22.70532	-23.04844	-0.34313
y	-5.15706	4.51026	-0.64679
z	-16.61454	15.75650	-0.85804
μ [Debye]			2.86707

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1328.97690342	Eh
Final Single Point Energy	-1329.0036879
Nuclear Repulsion	1956.65691663	Eh
Dispersion correction	-0.026784487	Eh

Report data

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