butachlor_CONF455_gas

Title:	butachlor_CONF455_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/368840
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_CONF455_gas
Cl	-1.716178	2.979835	2.283804
O	2.071104	-0.715616	-0.432824
O	0.629268	2.276207	0.752290
N	-0.063655	0.330567	-0.187970
C	-1.115051	-0.615369	-0.379649
C	-1.251322	-1.703010	0.490803
C	-2.003752	-0.429402	-1.448851
C	-0.322361	-1.959615	1.647327
C	-1.895413	0.723847	-2.412971
C	1.150620	0.172710	-0.972477
C	-2.297061	-2.595898	0.275801
C	-3.031550	-1.347715	-1.627869
C	3.845131	0.819801	0.329431
C	2.827942	-0.257958	0.672847
C	-3.180903	-2.425359	-0.773471
C	-0.223439	1.436414	0.608067
C	4.762939	0.479853	-0.841456
C	0.614051	-3.138001	1.387721
C	-1.430203	0.290426	-3.802292
C	-1.582121	1.520656	1.299104
C	5.557010	-0.805270	-0.652185
H	-0.922194	-2.165462	2.537941
H	0.268453	-1.074358	1.877709
H	-1.224077	1.493539	-2.031923
H	-2.875914	1.198939	-2.502141
H	1.573945	1.165842	-1.140348
H	0.865254	-0.250126	-1.935656
H	-2.419847	-3.435124	0.950238
H	-3.731541	-1.206491	-2.443054
H	4.445590	0.983645	1.230308
H	3.337048	1.769151	0.145567
H	3.334824	-1.147950	1.050738
H	2.179893	0.100210	1.481017
H	-3.992165	-3.126119	-0.920729
H	4.180664	0.411156	-1.763409
H	5.453283	1.313814	-0.988493
H	0.056705	-4.060261	1.221773
H	1.274385	-3.299708	2.240234
H	1.228781	-2.953574	0.509555
H	-1.375261	1.145850	-4.475492
H	-2.112952	-0.436061	-4.242957
H	-0.443365	-0.171256	-3.769648
H	-2.388998	1.522860	0.566211
H	-1.739555	0.654706	1.942190
H	6.123953	-0.789400	0.280706
H	6.269489	-0.949451	-1.464441
H	4.910636	-1.682902	-0.633110

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	1.765449
O2	C14	1.415897
O2	C10	1.388394
O3	C16	1.205472
N4	C10	1.454247
N4	C16	1.371898
N4	C5	1.427224
C5	C7	1.402700
C5	C6	1.399721
C6	C8	1.505444
C6	C11	1.391778
C7	C9	1.507066
C7	C12	1.389861
C8	H22	1.093328
C8	C18	1.527369
C8	H23	1.088952
C9	H24	1.090099
C9	C19	1.527903
C9	H25	1.093182
C10	H26	1.092564
C10	H27	1.089926
C11	H28	1.083624
C11	C15	1.382473
C12	C15	1.383336
C12	H29	1.083724
C13	C14	1.521240
C13	C17	1.526077
C13	H31	1.092346
C13	H30	1.094977
C14	H33	1.096080
C14	H32	1.091704
C15	H34	1.082079
C16	C20	1.526645
C17	H36	1.092559
C17	H35	1.092594
C17	C21	1.522470
C18	H39	1.087696
C18	H38	1.090398
C18	H37	1.090292
C19	H40	1.089939
C19	H42	1.089984
C19	H41	1.090007
C20	H43	1.090040
C20	H44	1.090053
C21	H45	1.091770
C21	H46	1.090034
C21	H47	1.090138

Total SCF energy

	Value	Units
Total Energy	-1328.97600533	Eh
Nuclear Repulsion	1959.53547632	Eh
Electronic Energy	-3288.51148164	Eh
One Electron Energy	-5709.97101298	Eh
Two Electron Energy	2421.45953134	Eh
Potential Energy	-2653.28086842	Eh
Kinetic Energy	1324.30486309	Eh
Virial Ratio	2.00352724
Dispersion correction	-0.027049742	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	22.57496	-23.14741	-0.57245
y	-18.18600	16.98083	-1.20517
z	-14.32822	13.60610	-0.72212
μ [Debye]			3.85617

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1328.97600533	Eh
Final Single Point Energy	-1329.00305507
Nuclear Repulsion	1959.53547632	Eh
Dispersion correction	-0.027049742	Eh

Report data

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