butachlor_CONF213_gas

Title:	butachlor_CONF213_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/368893
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_CONF213_gas
Cl	-0.351578	0.865820	2.604734
O	2.040197	-0.040370	-1.534441
O	0.661742	2.684923	-0.152836
N	-0.119622	0.627379	-0.698181
C	-1.162243	-0.340542	-0.567514
C	-0.914359	-1.553506	0.087721
C	-2.414195	-0.058323	-1.130814
C	0.446721	-1.886492	0.638438
C	-2.703369	1.202485	-1.904432
C	0.804265	0.510608	-1.826364
C	-1.960051	-2.466172	0.188575
C	-3.430296	-0.998161	-1.000819
C	3.384932	0.730839	0.362997
C	3.079871	0.833779	-1.121532
C	-3.207403	-2.193397	-0.343601
C	-0.088868	1.759560	0.064606
C	3.931035	-0.626282	0.790489
C	0.442590	-2.785707	1.866817
C	-2.557586	0.998386	-3.411784
C	-1.033877	1.819807	1.256067
C	4.098009	-0.732818	2.299351
H	0.971756	-0.966059	0.880391
H	1.037837	-2.352740	-0.154992
H	-2.061871	2.028275	-1.595893
H	-3.725614	1.520762	-1.687264
H	0.905486	1.498333	-2.288827
H	0.325466	-0.160765	-2.539270
H	-1.800696	-3.406956	0.697464
H	-4.406122	-0.784537	-1.421011
H	2.495090	0.979293	0.947430
H	4.118286	1.507327	0.603945
H	2.838895	1.868301	-1.382227
H	3.969773	0.551179	-1.693492
H	-4.007108	-2.915801	-0.244707
H	3.266937	-1.419219	0.440323
H	4.893251	-0.801605	0.299175
H	1.453966	-2.874867	2.263306
H	0.096769	-3.796763	1.651302
H	-0.188991	-2.373754	2.654179
H	-3.221334	0.210192	-3.767223
H	-1.540291	0.713842	-3.679714
H	-2.800148	1.912513	-3.953603
H	-1.098572	2.853373	1.585073
H	-2.029540	1.433505	1.054172
H	4.778664	0.030278	2.680497
H	4.495890	-1.704618	2.592841
H	3.141923	-0.598620	2.809275

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	1.787324
O2	C14	1.419701
O2	C10	1.384313
O3	C16	1.211195
N4	C16	1.365512
N4	C5	1.428637
N4	C10	1.462874
C5	C7	1.401549
C5	C6	1.400736
C6	C11	1.391619
C6	C8	1.505559
C7	C12	1.390200
C7	C9	1.507230
C8	H22	1.086922
C8	H23	1.093772
C8	C18	1.522340
C9	H24	1.090250
C9	C19	1.528077
C9	H25	1.092450
C10	H27	1.090057
C10	H26	1.095317
C11	C15	1.383295
C11	H28	1.081405
C12	C15	1.382102
C12	H29	1.083713
C13	C14	1.519041
C13	H31	1.094896
C13	H30	1.093211
C13	C17	1.524059
C14	H32	1.093740
C14	H33	1.094955
C15	H34	1.082209
C16	C20	1.521923
C17	H35	1.091967
C17	H36	1.094526
C17	C21	1.521806
C18	H38	1.090079
C18	H37	1.089970
C18	H39	1.090201
C19	H41	1.089789
C19	H42	1.089969
C19	H40	1.090022
C20	H43	1.086595
C20	H44	1.086893
C21	H47	1.091848
C21	H46	1.090340
C21	H45	1.091274

Total SCF energy

	Value	Units
Total Energy	-1328.97386703	Eh
Nuclear Repulsion	2023.66451182	Eh
Electronic Energy	-3352.63837885	Eh
One Electron Energy	-5838.51962306	Eh
Two Electron Energy	2485.88124421	Eh
Potential Energy	-2653.27405244	Eh
Kinetic Energy	1324.30018541	Eh
Virial Ratio	2.00352917
Dispersion correction	-0.029764156	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	11.56325	-12.48114	-0.91789
y	-8.11733	7.74294	-0.37439
z	-7.10838	6.56717	-0.54121
μ [Debye]			2.87077

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1328.97386703	Eh
Final Single Point Energy	-1329.00363118
Nuclear Repulsion	2023.66451182	Eh
Dispersion correction	-0.029764156	Eh

Report data

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