butachlor_CONF349_gas

Title:	butachlor_CONF349_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/368866
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_CONF349_gas
Cl	-2.897930	0.748907	2.344277
O	1.874382	1.323254	-0.531237
O	-0.424113	3.054305	1.587471
N	-0.085459	1.016097	0.644770
C	-0.602968	-0.115156	-0.053339
C	-0.700898	-1.339800	0.618460
C	-0.963435	0.004724	-1.402276
C	-0.296017	-1.523707	2.057378
C	-0.871273	1.295897	-2.176602
C	1.345653	1.109734	0.744815
C	-1.180174	-2.442357	-0.079750
C	-1.448104	-1.122934	-2.056724
C	3.651939	-0.387857	-0.573439
C	3.257902	1.084051	-0.640363
C	-1.555567	-2.338404	-1.406272
C	-0.868740	2.040237	1.104044
C	2.881617	-1.283012	-1.536240
C	0.942350	-2.405650	2.209626
C	0.064002	1.206873	-3.379644
C	-2.372835	1.830191	1.022207
C	3.376850	-2.721497	-1.510257
H	-1.129330	-1.981016	2.595899
H	-0.131101	-0.562025	2.540752
H	-0.535801	2.113755	-1.542605
H	-1.873824	1.566107	-2.523449
H	1.722597	0.175636	1.175955
H	1.596202	1.927490	1.425574
H	-1.272823	-3.392936	0.432093
H	-1.746935	-1.043885	-3.095002
H	3.552362	-0.775629	0.446056
H	4.723124	-0.441611	-0.794809
H	3.815936	1.653627	0.116641
H	3.544451	1.489258	-1.613278
H	-1.937981	-3.203474	-1.932119
H	1.815842	-1.261995	-1.296719
H	2.968134	-0.883001	-2.551463
H	0.774915	-3.406030	1.810019
H	1.216872	-2.510610	3.259398
H	1.801258	-1.989399	1.680666
H	1.073096	0.953511	-3.061775
H	0.103293	2.162737	-3.902064
H	-0.261371	0.453843	-4.097552
H	-2.856499	2.791781	1.169432
H	-2.707652	1.389596	0.086559
H	3.277908	-3.155595	-0.513324
H	4.428560	-2.790208	-1.793711
H	2.808021	-3.349098	-2.196029

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	1.786832
O2	C10	1.397660
O2	C14	1.408281
O3	C16	1.208192
N4	C16	1.368694
N4	C5	1.426501
N4	C10	1.437657
C5	C7	1.401406
C5	C6	1.400235
C6	C8	1.506066
C6	C11	1.390264
C7	C9	1.508377
C7	C12	1.390978
C8	H23	1.088889
C8	H22	1.092496
C8	C18	1.527925
C9	C19	1.526425
C9	H24	1.087835
C9	H25	1.094726
C10	H26	1.095677
C10	H27	1.093130
C11	C15	1.382529
C11	H28	1.083590
C12	C15	1.382752
C12	H29	1.083314
C13	H30	1.095287
C13	C14	1.525207
C13	H31	1.095140
C13	C17	1.523707
C14	H33	1.092184
C14	H32	1.099488
C15	H34	1.082174
C16	C20	1.520894
C17	H35	1.092560
C17	H36	1.094610
C17	C21	1.521568
C18	H38	1.090138
C18	H37	1.090174
C18	H39	1.091232
C19	H41	1.090019
C19	H40	1.087890
C19	H42	1.090098
C20	H43	1.086398
C20	H44	1.087043
C21	H46	1.091403
C21	H47	1.089831
C21	H45	1.091836

Total SCF energy

	Value	Units
Total Energy	-1328.97413985	Eh
Nuclear Repulsion	2027.95666831	Eh
Electronic Energy	-3356.93080816	Eh
One Electron Energy	-5846.91302809	Eh
Two Electron Energy	2489.98221993	Eh
Potential Energy	-2653.28462805	Eh
Kinetic Energy	1324.31048820	Eh
Virial Ratio	2.00352157
Dispersion correction	-0.029932688	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	27.13315	-26.69130	0.44185
y	-14.96747	13.88122	-1.08625
z	-17.16428	16.35402	-0.81026
μ [Debye]			3.62301

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1328.97413985	Eh
Final Single Point Energy	-1329.00407254
Nuclear Repulsion	2027.95666831	Eh
Dispersion correction	-0.029932688	Eh

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