butachlor_CONF343_gas

Title:	butachlor_CONF343_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/368869
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_CONF343_gas
Cl	-1.564258	2.914006	2.411748
O	1.871851	-0.307167	-1.135437
O	0.438422	2.435202	0.390836
N	-0.293101	0.465115	-0.458738
C	-1.274700	-0.569229	-0.452313
C	-1.101094	-1.698753	0.356043
C	-2.407888	-0.429618	-1.266740
C	0.091198	-1.898145	1.252782
C	-2.634667	0.766055	-2.155332
C	0.744974	0.425507	-1.476385
C	-2.082327	-2.685230	0.333020
C	-3.362836	-1.438966	-1.257792
C	4.047574	-0.492445	-0.180927
C	2.771784	0.321162	-0.244607
C	-3.203741	-2.561995	-0.465692
C	-0.362042	1.534837	0.397307
C	5.049994	0.101715	0.801792
C	1.035920	-2.983090	0.740783
C	-2.396468	0.455622	-3.632226
C	-1.543723	1.493495	1.362584
C	6.340589	-0.700130	0.879444
H	-0.265735	-2.172889	2.249300
H	0.644930	-0.968300	1.375013
H	-2.004037	1.603881	-1.857454
H	-3.665830	1.105317	-2.028764
H	1.000270	1.457130	-1.738274
H	0.320628	-0.067067	-2.350896
H	-1.964400	-3.559729	0.961871
H	-4.248015	-1.335010	-1.874282
H	4.494124	-0.551149	-1.177774
H	3.808983	-1.518820	0.114391
H	2.339442	0.406246	0.760246
H	2.987757	1.344732	-0.577111
H	-3.959678	-3.336230	-0.463501
H	5.277687	1.132683	0.515559
H	4.596387	0.160624	1.795619
H	1.425137	-2.723082	-0.241132
H	0.532397	-3.947005	0.662504
H	1.880811	-3.106559	1.419115
H	-2.590609	1.333319	-4.248565
H	-3.047076	-0.346873	-3.979436
H	-1.369051	0.142219	-3.815841
H	-2.487489	1.452372	0.818668
H	-1.497753	0.601574	1.987927
H	6.149698	-1.726621	1.195976
H	7.041318	-0.261864	1.589937
H	6.838553	-0.744039	-0.090147

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	1.766074
O2	C14	1.413596
O2	C10	1.386690
O3	C16	1.204758
N4	C16	1.371813
N4	C5	1.425989
N4	C10	1.454226
C5	C6	1.399787
C5	C7	1.402461
C6	C8	1.505144
C6	C11	1.391576
C7	C12	1.389528
C7	C9	1.506870
C8	H23	1.089115
C8	C18	1.527006
C8	H22	1.093587
C9	H25	1.092893
C9	H24	1.090127
C9	C19	1.527849
C10	H26	1.094535
C10	H27	1.089710
C11	H28	1.083563
C11	C15	1.382280
C12	C15	1.383448
C12	H29	1.083701
C13	H30	1.093872
C13	H31	1.094342
C13	C14	1.514481
C13	C17	1.524339
C14	H33	1.097679
C14	H32	1.097219
C15	H34	1.082075
C16	C20	1.526381
C17	H35	1.093923
C17	H36	1.094039
C17	C21	1.521388
C18	H38	1.090319
C18	H39	1.090514
C18	H37	1.087773
C19	H42	1.089735
C19	H40	1.089916
C19	H41	1.089882
C20	H44	1.090271
C20	H43	1.090060
C21	H45	1.091016
C21	H47	1.090873
C21	H46	1.089908

Total SCF energy

	Value	Units
Total Energy	-1328.97802034	Eh
Nuclear Repulsion	1935.51998194	Eh
Electronic Energy	-3264.49800228	Eh
One Electron Energy	-5661.89712882	Eh
Two Electron Energy	2397.39912654	Eh
Potential Energy	-2653.29247315	Eh
Kinetic Energy	1324.31445281	Eh
Virial Ratio	2.00352150
Dispersion correction	-0.026085512	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	23.26496	-23.84811	-0.58315
y	-18.80998	17.52433	-1.28566
z	-11.53908	10.92230	-0.61678
μ [Debye]			3.91586

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1328.97802034	Eh
Final Single Point Energy	-1329.00410585
Nuclear Repulsion	1935.51998194	Eh
Dispersion correction	-0.026085512	Eh

Report data

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