butachlor_CONF24_gas

Title:	butachlor_CONF24_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/368888
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_CONF24_gas
Cl	-1.307633	2.764158	0.520565
O	1.843260	-1.026893	-0.999202
O	1.438157	1.113022	1.752449
N	0.150526	-0.308074	0.540413
C	-1.147155	-0.716549	0.107781
C	-1.895985	-1.564002	0.938736
C	-1.644183	-0.291224	-1.128590
C	-1.391935	-2.065811	2.268487
C	-0.881823	0.588808	-2.082020
C	1.269300	-1.196007	0.251431
C	-3.157896	-1.964573	0.519115
C	-2.913814	-0.719297	-1.507851
C	3.963330	0.101866	-0.449523
C	2.634559	0.131518	-1.187308
C	-3.668146	-1.544760	-0.696832
C	0.346775	0.775323	1.350496
C	4.853011	1.288076	-0.815816
C	-0.989851	-3.539859	2.229991
C	-0.410994	-0.165842	-3.323681
C	-0.888120	1.560332	1.768986
C	4.257843	2.643777	-0.451094
H	-2.180569	-1.935633	3.014216
H	-0.546187	-1.475547	2.621878
H	-0.030193	1.051839	-1.589872
H	-1.533267	1.412602	-2.383344
H	0.881939	-2.214435	0.259279
H	1.993524	-1.094456	1.063049
H	-3.750289	-2.606755	1.160448
H	-3.317363	-0.386426	-2.456753
H	4.480584	-0.831802	-0.687572
H	3.796121	0.112448	0.630492
H	2.072899	1.033491	-0.922994
H	2.816148	0.178003	-2.264318
H	-4.656772	-1.856374	-1.007550
H	5.811050	1.167980	-0.304700
H	5.081177	1.260979	-1.886129
H	-0.188278	-3.718919	1.513720
H	-1.828770	-4.173401	1.942222
H	-0.640852	-3.871698	3.207917
H	0.259151	-0.979743	-3.054057
H	0.124647	0.504460	-3.996914
H	-1.248817	-0.588669	-3.879508
H	-1.766460	0.941365	1.934892
H	-0.644093	2.103107	2.678370
H	3.926774	2.661580	0.588143
H	3.395211	2.895544	-1.068318
H	4.989509	3.440625	-0.584287

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	1.784305
O2	C14	1.415434
O2	C10	1.386403
O3	C16	1.211083
N4	C10	1.457255
N4	C16	1.366930
N4	C5	1.427585
C5	C7	1.398768
C5	C6	1.403356
C6	C11	1.388869
C6	C8	1.508017
C7	C12	1.392497
C7	C9	1.504885
C8	C18	1.528388
C8	H22	1.093161
C8	H23	1.090223
C9	C19	1.527383
C9	H25	1.092617
C9	H24	1.087144
C10	H27	1.092491
C10	H26	1.089636
C11	C15	1.383880
C11	H28	1.083806
C12	H29	1.083545
C12	C15	1.381361
C13	H31	1.092933
C13	C14	1.520144
C13	H30	1.093597
C13	C17	1.527350
C14	H33	1.093200
C14	H32	1.094933
C15	H34	1.082142
C16	C20	1.521952
C17	H36	1.094698
C17	C21	1.524852
C17	H35	1.092475
C18	H37	1.089783
C18	H38	1.089941
C18	H39	1.090072
C19	H42	1.090722
C19	H41	1.090623
C19	H40	1.088222
C20	H44	1.086799
C20	H43	1.087256
C21	H47	1.089974
C21	H45	1.090842
C21	H46	1.090177

Total SCF energy

	Value	Units
Total Energy	-1328.97526043	Eh
Nuclear Repulsion	1996.74289639	Eh
Electronic Energy	-3325.71815682	Eh
One Electron Energy	-5784.66094194	Eh
Two Electron Energy	2458.94278513	Eh
Potential Energy	-2653.28258592	Eh
Kinetic Energy	1324.30732549	Eh
Virial Ratio	2.00352481
Dispersion correction	-0.028275537	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	17.61116	-18.33408	-0.72292
y	-10.82852	10.03460	-0.79392
z	-6.26544	6.45795	0.19251
μ [Debye]			2.77275

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1328.97526043	Eh
Final Single Point Energy	-1329.00353597
Nuclear Repulsion	1996.74289639	Eh
Dispersion correction	-0.028275537	Eh

Report data

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