butachlor_CONF797_gas

Title:	butachlor_CONF797_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/368799
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_CONF797_gas
Cl	-3.247531	0.980184	1.751383
O	2.114399	0.774172	0.171222
O	-0.400965	2.957204	1.638138
N	-0.084696	0.854967	0.836946
C	-0.528586	-0.229274	0.021263
C	-0.939034	-1.416766	0.637355
C	-0.485585	-0.110674	-1.375545
C	-0.961750	-1.604371	2.131424
C	-0.031666	1.139317	-2.090201
C	1.280905	0.789958	1.288455
C	-1.322874	-2.483218	-0.168411
C	-0.872341	-1.206361	-2.139904
C	4.052385	-0.065407	-0.914860
C	3.421276	0.316414	0.409201
C	-1.289182	-2.384137	-1.546271
C	-0.827455	1.980556	1.067837
C	3.379803	-1.255811	-1.590340
C	0.089235	-2.603715	2.612841
C	-1.063841	1.694605	-3.069857
C	-2.274336	1.941045	0.602808
C	3.978309	-1.561729	-2.955208
H	-1.953217	-1.960768	2.420750
H	-0.833708	-0.652819	2.644927
H	0.887720	0.906627	-2.634549
H	0.251363	1.916613	-1.384448
H	1.420979	-0.128717	1.874887
H	1.472999	1.645388	1.940488
H	-1.656621	-3.403390	0.296382
H	-0.836915	-1.138929	-3.220361
H	5.107871	-0.291761	-0.735158
H	4.037294	0.803134	-1.580718
H	3.408755	-0.559926	1.076389
H	4.020445	1.088618	0.911083
H	-1.587643	-3.224475	-2.159366
H	3.471591	-2.134711	-0.944512
H	2.308583	-1.069576	-1.691551
H	-0.067383	-3.592066	2.180391
H	0.054624	-2.708734	3.697309
H	1.097566	-2.290157	2.339781
H	-1.301517	0.987956	-3.864599
H	-0.688507	2.601781	-3.543287
H	-2.001297	1.948115	-2.573326
H	-2.659979	2.956712	0.609247
H	-2.408658	1.502926	-0.382528
H	5.046265	-1.776841	-2.886311
H	3.859423	-0.717228	-3.636479
H	3.498460	-2.425190	-3.416180

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	1.785941
O2	C14	1.405028
O2	C10	1.393977
O3	C16	1.208709
N4	C16	1.368193
N4	C5	1.427570
N4	C10	1.439775
C5	C7	1.402493
C5	C6	1.399348
C6	C8	1.505973
C6	C11	1.390652
C7	C12	1.390811
C7	C9	1.509720
C8	H23	1.088821
C8	H22	1.092582
C8	C18	1.528077
C9	H24	1.093494
C9	H25	1.087374
C9	C19	1.527565
C10	H27	1.092615
C10	H26	1.098857
C11	C15	1.381829
C11	H28	1.083576
C12	C15	1.383226
C12	H29	1.083139
C13	H30	1.094340
C13	H31	1.094513
C13	C14	1.515659
C13	C17	1.525025
C14	H33	1.098721
C14	H32	1.101485
C15	H34	1.082189
C16	C20	1.520289
C17	H35	1.094525
C17	H36	1.091989
C17	C21	1.521401
C18	H37	1.090128
C18	H39	1.090693
C18	H38	1.090091
C19	H40	1.089705
C19	H41	1.089945
C19	H42	1.090703
C20	H43	1.086435
C20	H44	1.086682
C21	H46	1.091534
C21	H45	1.091581
C21	H47	1.090099

Total SCF energy

	Value	Units
Total Energy	-1328.97428039	Eh
Nuclear Repulsion	2000.07380788	Eh
Electronic Energy	-3329.04808826	Eh
One Electron Energy	-5791.14871681	Eh
Two Electron Energy	2462.10062854	Eh
Potential Energy	-2653.28434368	Eh
Kinetic Energy	1324.31006329	Eh
Virial Ratio	2.00352200
Dispersion correction	-0.027761832	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	26.66235	-26.14509	0.51726
y	-12.97571	11.86319	-1.11252
z	-16.29325	15.58147	-0.71178
μ [Debye]			3.60532

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1328.97428039	Eh
Final Single Point Energy	-1329.00204222
Nuclear Repulsion	2000.07380788	Eh
Dispersion correction	-0.027761832	Eh

Report data

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