butachlor_CONF97_gas

Title:	butachlor_CONF97_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/368782
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_CONF97_gas
Cl	-0.220175	1.889953	2.142679
O	1.927638	-1.071266	-1.283496
O	1.014808	2.172627	-0.869163
N	-0.082455	0.190450	-0.912444
C	-1.247868	-0.568759	-0.589692
C	-1.274719	-1.384712	0.544991
C	-2.349309	-0.491082	-1.454818
C	-0.095912	-1.582676	1.456842
C	-2.354301	0.371118	-2.691809
C	0.871428	-0.385297	-1.856155
C	-2.449341	-2.078596	0.826639
C	-3.494278	-1.212858	-1.143179
C	3.233623	-0.060256	0.530912
C	3.099044	-0.343169	-0.954963
C	-3.551927	-1.993909	-0.001389
C	0.092901	1.480208	-0.499585
C	4.564339	0.602849	0.863817
C	0.561443	-2.946500	1.254858
C	-3.010268	1.732426	-2.468668
C	-0.910497	2.035814	0.501306
C	4.703598	0.905881	2.348555
H	-0.435944	-1.489552	2.491002
H	0.646056	-0.802662	1.312403
H	-2.899812	-0.157058	-3.477151
H	-1.345399	0.519153	-3.077550
H	1.221685	0.414422	-2.515870
H	0.316488	-1.112004	-2.450528
H	-2.490422	-2.698586	1.714324
H	-4.351134	-1.157823	-1.804334
H	3.143901	-0.999878	1.084982
H	2.422584	0.587691	0.870544
H	3.143693	0.594495	-1.519457
H	3.944433	-0.957658	-1.280055
H	-4.453909	-2.542270	0.236719
H	5.388608	-0.040893	0.541527
H	4.660426	1.530906	0.293237
H	0.962305	-3.038267	0.247212
H	-0.143623	-3.762774	1.416488
H	1.387265	-3.078872	1.954884
H	-3.049224	2.300335	-3.398128
H	-2.461095	2.335291	-1.745558
H	-4.029900	1.624146	-2.097927
H	-1.044370	3.095557	0.297484
H	-1.874714	1.536212	0.507147
H	4.634614	-0.004731	2.945911
H	3.914991	1.579805	2.686021
H	5.660405	1.377031	2.573829

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	1.786596
O2	C14	1.417833
O2	C10	1.383500
O3	C16	1.210762
N4	C16	1.365532
N4	C10	1.460126
N4	C5	1.427850
C5	C7	1.402729
C5	C6	1.397858
C6	C11	1.393032
C6	C8	1.503412
C7	C9	1.507833
C7	C12	1.388896
C8	H22	1.092603
C8	H23	1.086186
C8	C18	1.527393
C9	H24	1.092389
C9	H25	1.090226
C9	C19	1.527496
C10	H27	1.090569
C10	H26	1.094283
C11	H28	1.083540
C11	C15	1.381484
C12	C15	1.384575
C12	H29	1.083678
C13	H30	1.094501
C13	C14	1.518544
C13	C17	1.523594
C13	H31	1.092231
C14	H33	1.094515
C14	H32	1.095382
C15	H34	1.082112
C16	C20	1.522264
C17	H35	1.094392
C17	C21	1.521732
C17	H36	1.093656
C18	H37	1.088330
C18	H39	1.090661
C18	H38	1.090663
C19	H42	1.090332
C19	H40	1.089924
C19	H41	1.089920
C20	H43	1.087438
C20	H44	1.085979
C21	H45	1.091241
C21	H47	1.090051
C21	H46	1.090852

Total SCF energy

	Value	Units
Total Energy	-1328.97561661	Eh
Nuclear Repulsion	2002.01483905	Eh
Electronic Energy	-3330.99045566	Eh
One Electron Energy	-5795.18590006	Eh
Two Electron Energy	2464.19544440	Eh
Potential Energy	-2653.28199140	Eh
Kinetic Energy	1324.30637479	Eh
Virial Ratio	2.00352580
Dispersion correction	-0.028759236	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	11.84080	-12.83808	-0.99728
y	-7.47285	6.98311	-0.48974
z	-3.97131	3.49388	-0.47743
μ [Debye]			3.07374

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1328.97561661	Eh
Final Single Point Energy	-1329.00437584
Nuclear Repulsion	2002.01483905	Eh
Dispersion correction	-0.028759236	Eh

Report data

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