butachlor_CONF430_gas

Title:	butachlor_CONF430_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/368844
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_CONF430_gas
Cl	-1.259075	1.414395	2.725276
O	2.115353	-0.618457	-0.466615
O	0.596719	2.462808	0.318063
N	-0.031816	0.424116	-0.452710
C	-1.045744	-0.565009	-0.635015
C	-1.164082	-1.635171	0.261011
C	-1.878347	-0.455158	-1.756877
C	-0.250512	-1.797414	1.449071
C	-1.781459	0.686890	-2.735427
C	1.233600	0.210352	-1.144891
C	-2.154503	-2.582637	0.015066
C	-2.853234	-1.424398	-1.960664
C	3.826494	1.009453	0.257480
C	2.800349	-0.048370	0.635034
C	-2.993238	-2.481302	-1.080076
C	-0.228803	1.580638	0.247471
C	4.826114	0.580452	-0.812572
C	-0.940172	-2.293274	2.714572
C	-2.797563	1.793438	-2.459871
C	-1.549463	1.725747	0.990205
C	5.626543	-0.662838	-0.450205
H	0.234744	-0.851025	1.673406
H	0.556820	-2.481615	1.173965
H	-1.951985	0.295573	-3.741004
H	-0.779711	1.116570	-2.747571
H	1.661806	1.189798	-1.370037
H	1.010136	-0.297148	-2.083695
H	-2.270437	-3.420104	0.689982
H	-3.503613	-1.349373	-2.824273
H	4.362854	1.266730	1.176887
H	3.321838	1.929216	-0.047255
H	3.290765	-0.892419	1.123725
H	2.101455	0.372069	1.367079
H	-3.753214	-3.232529	-1.250725
H	4.308956	0.412332	-1.760605
H	5.512065	1.411920	-0.993520
H	-1.318663	-3.310975	2.620993
H	-1.773349	-1.646470	2.987537
H	-0.235602	-2.292072	3.545913
H	-2.620979	2.276644	-1.498930
H	-3.815289	1.403098	-2.448216
H	-2.744330	2.567211	-3.225607
H	-1.884545	2.756472	0.897706
H	-2.336242	1.052613	0.663414
H	4.992745	-1.547121	-0.381304
H	6.135978	-0.542350	0.508066
H	6.388913	-0.872314	-1.200706

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	1.786543
O2	C10	1.387253
O2	C14	1.416986
O3	C16	1.210245
N4	C10	1.458111
N4	C16	1.366236
N4	C5	1.428164
C5	C7	1.401381
C5	C6	1.400755
C6	C8	1.507455
C6	C11	1.392521
C7	C9	1.507057
C7	C12	1.389734
C8	H23	1.093435
C8	H22	1.086946
C8	C18	1.524139
C9	H24	1.092425
C9	H25	1.090079
C9	C19	1.527366
C10	H26	1.092413
C10	H27	1.090342
C11	H28	1.081806
C11	C15	1.383142
C12	C15	1.382781
C12	H29	1.083717
C13	H31	1.092477
C13	H30	1.095072
C13	C17	1.525875
C13	C14	1.521351
C14	H32	1.091671
C14	H33	1.095952
C15	H34	1.082140
C16	C20	1.522121
C17	H35	1.092924
C17	H36	1.092982
C17	C21	1.522421
C18	H37	1.089829
C18	H38	1.089518
C18	H39	1.089747
C19	H41	1.090077
C19	H42	1.089913
C19	H40	1.089990
C20	H43	1.087764
C20	H44	1.085782
C21	H46	1.091936
C21	H45	1.090139
C21	H47	1.090110

Total SCF energy

	Value	Units
Total Energy	-1328.97444256	Eh
Nuclear Repulsion	1983.66573290	Eh
Electronic Energy	-3312.64017546	Eh
One Electron Energy	-5758.38055207	Eh
Two Electron Energy	2445.74037661	Eh
Potential Energy	-2653.27520413	Eh
Kinetic Energy	1324.30076157	Eh
Virial Ratio	2.00352917
Dispersion correction	-0.027942627	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	15.89179	-16.62343	-0.73165
y	-6.59731	6.01661	-0.58070
z	-10.59069	9.80550	-0.78518
μ [Debye]			3.10165

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1328.97444256	Eh
Final Single Point Energy	-1329.00238519
Nuclear Repulsion	1983.6657329	Eh
Dispersion correction	-0.027942627	Eh

Report data

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