butachlor_CONF1199_gas

Title:	butachlor_CONF1199_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/368940
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_CONF1199_gas
Cl	-2.097291	2.595380	2.399669
O	2.269062	0.307880	-0.927656
O	0.229639	2.632345	0.691043
N	-0.052414	0.685639	-0.435860
C	-0.835476	-0.485444	-0.665582
C	-0.597710	-1.632888	0.108569
C	-1.797792	-0.473814	-1.679295
C	0.452919	-1.616574	1.191554
C	-2.085274	0.740470	-2.526844
C	1.086709	0.924108	-1.311435
C	-1.354420	-2.766856	-0.153136
C	-2.524773	-1.638222	-1.915047
C	4.343441	0.306036	0.285108
C	2.975911	0.940360	0.121561
C	-2.308191	-2.772533	-1.159770
C	-0.413294	1.634475	0.486632
C	4.357901	-1.140293	0.783399
C	0.682953	-2.933033	1.915758
C	-3.506402	1.275054	-2.354236
C	-1.719757	1.337668	1.219670
C	4.061198	-2.198524	-0.272742
H	0.202809	-0.851773	1.933721
H	1.392757	-1.290054	0.749034
H	-1.932205	0.476332	-3.576791
H	-1.379214	1.542641	-2.314232
H	1.213729	2.006866	-1.408480
H	0.835812	0.507856	-2.287398
H	-1.197561	-3.666393	0.425825
H	-3.265926	-1.651561	-2.705220
H	4.880438	0.928820	1.005968
H	4.898395	0.384618	-0.654607
H	2.423944	0.869064	1.067441
H	3.087826	2.010464	-0.094366
H	-2.879868	-3.670398	-1.354729
H	5.345053	-1.345022	1.205781
H	3.657772	-1.240599	1.619981
H	0.995177	-3.722129	1.230933
H	-0.205822	-3.276418	2.446278
H	1.474764	-2.813436	2.654471
H	-3.671497	2.138560	-2.998114
H	-3.696260	1.591368	-1.328428
H	-4.256354	0.526111	-2.607992
H	-2.545015	1.271512	0.511330
H	-1.672491	0.380525	1.738150
H	4.771147	-2.131277	-1.098877
H	3.063946	-2.097961	-0.695292
H	4.147387	-3.199895	0.150329

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	1.765437
O2	C10	1.387437
O2	C14	1.414398
O3	C16	1.204529
N4	C16	1.371683
N4	C5	1.427373
N4	C10	1.456400
C5	C6	1.404447
C5	C7	1.397784
C6	C11	1.388158
C6	C8	1.508955
C7	C12	1.392812
C7	C9	1.508466
C8	H22	1.094663
C8	C18	1.520017
C8	H23	1.088914
C9	H24	1.093429
C9	C19	1.528129
C9	H25	1.089588
C10	H26	1.094494
C10	H27	1.090284
C11	H28	1.081188
C11	C15	1.386731
C12	C15	1.379860
C12	H29	1.083448
C13	C17	1.529827
C13	C14	1.516329
C13	H30	1.093556
C13	H31	1.094172
C14	H33	1.097393
C14	H32	1.097470
C15	H34	1.082121
C16	C20	1.527182
C17	C21	1.524244
C17	H36	1.095496
C17	H35	1.093064
C18	H39	1.089479
C18	H37	1.090478
C18	H38	1.090544
C19	H41	1.090130
C19	H40	1.089715
C19	H42	1.089833
C20	H43	1.089575
C20	H44	1.089577
C21	H45	1.091352
C21	H47	1.090487
C21	H46	1.087738

Total SCF energy

	Value	Units
Total Energy	-1328.97459785	Eh
Nuclear Repulsion	1968.85122923	Eh
Electronic Energy	-3297.82582708	Eh
One Electron Energy	-5728.51202180	Eh
Two Electron Energy	2430.68619472	Eh
Potential Energy	-2653.27227967	Eh
Kinetic Energy	1324.29768181	Eh
Virial Ratio	2.00353162
Dispersion correction	-0.027418207	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	18.27181	-18.55502	-0.28321
y	-19.20019	17.94962	-1.25056
z	-9.03763	8.22277	-0.81486
μ [Debye]			3.86162

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1328.97459785	Eh
Final Single Point Energy	-1329.00201606
Nuclear Repulsion	1968.85122923	Eh
Dispersion correction	-0.027418207	Eh

Report data

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