butachlor_CONF1252_water

Title:	butachlor_CONF1252_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/368681
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_CONF1252_water
Cl	-3.400548	2.747482	1.413820
O	2.258688	0.517480	0.290834
O	-0.595796	2.562834	2.053489
N	-0.033170	0.719641	0.861356
C	-0.443897	-0.392580	0.065053
C	-0.778749	-1.595783	0.689989
C	-0.460010	-0.251189	-1.332610
C	-0.786019	-1.772126	2.185327
C	-0.129312	1.073254	-1.975948
C	1.353696	0.742625	1.324294
C	-1.121421	-2.682688	-0.112442
C	-0.811645	-1.360016	-2.092764
C	3.983167	-0.767559	-0.746785
C	2.806083	-0.793683	0.205733
C	-1.132776	-2.568283	-1.489065
C	-0.914345	1.633555	1.332160
C	3.632240	-0.483408	-2.206098
C	0.336193	-2.680876	2.680644
C	-0.091906	1.074091	-3.495439
C	-2.361749	1.389974	0.928665
C	2.876235	-1.620003	-2.878871
H	-1.745292	-2.208340	2.473653
H	-0.726561	-0.810198	2.694787
H	0.831763	1.424747	-1.599385
H	-0.856609	1.821933	-1.646026
H	1.483199	0.006687	2.125625
H	1.546013	1.730419	1.738347
H	-1.388676	-3.623109	0.354941
H	-0.833789	-1.293371	-3.171932
H	4.478032	-1.740659	-0.678851
H	4.707275	-0.031828	-0.385669
H	2.051093	-1.515309	-0.124767
H	3.145700	-1.115211	1.196947
H	-1.401605	-3.419371	-2.101474
H	3.058335	0.444132	-2.284256
H	4.560531	-0.303667	-2.753654
H	0.286536	-2.790813	3.764114
H	1.318636	-2.278412	2.432013
H	0.264402	-3.677197	2.243480
H	0.180664	2.066403	-3.853752
H	-1.059486	0.825231	-3.932455
H	0.644693	0.371427	-3.887891
H	-2.474276	1.253006	-0.144374
H	-2.733314	0.490727	1.421145
H	3.461432	-2.541565	-2.861396
H	2.660971	-1.387901	-3.922855
H	1.923117	-1.828049	-2.391527

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	1.776881
O2	C14	1.423387
O2	C10	1.392027
O3	C16	1.218749
N4	C16	1.354018
N4	C5	1.428226
N4	C10	1.462271
C5	C7	1.404889
C5	C6	1.396556
C6	C8	1.505718
C6	C11	1.393801
C7	C9	1.509104
C7	C12	1.389597
C8	H23	1.090133
C8	H22	1.092529
C8	C18	1.526606
C9	H25	1.094682
C9	C19	1.519952
C9	H24	1.090418
C10	H27	1.088192
C10	H26	1.095677
C11	C15	1.381415
C11	H28	1.083635
C12	H29	1.081451
C12	C15	1.388340
C13	C14	1.514431
C13	H31	1.093635
C13	C17	1.527575
C13	H30	1.093814
C14	H32	1.095438
C14	H33	1.096004
C15	H34	1.082435
C16	C20	1.522208
C17	H35	1.093529
C17	H36	1.092634
C17	C21	1.521846
C18	H38	1.090408
C18	H37	1.090165
C18	H39	1.090377
C19	H40	1.089663
C19	H41	1.090470
C19	H42	1.091024
C20	H44	1.090524
C20	H43	1.087582
C21	H45	1.091805
C21	H46	1.090923
C21	H47	1.090514

Solvation input


CPCM Dielectric	-0.03411448Eh
Parameters:
Epsilon	78.3550
Refrac	1.3328
Epsilon function type	CPCM
Radii (Å):
Cl	2.3800
O	1.5200
N	1.8900
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-1328.98582231	Eh
Nuclear Repulsion	1994.26896174	Eh
Electronic Energy	-3323.25478405	Eh
One Electron Energy	-5779.14422431	Eh
Two Electron Energy	2455.88944026	Eh
Potential Energy	-2653.24311913	Eh
Kinetic Energy	1324.25729682	Eh
Virial Ratio	2.00357070
Dispersion correction	-0.029242507	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	26.47511	-25.89139	0.58372
y	-22.79777	19.68888	-3.10889
z	-16.29552	15.34110	-0.95442
μ [Debye]			8.39827

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1328.98582231	Eh
Final Single Point Energy	-1329.01506482
CPCM Dielectric	-0.03411448	Eh
Nuclear Repulsion	1994.26896174	Eh
Dispersion correction	-0.029242507	Eh

Report data

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