butachlor_CONF948_water

Title:	butachlor_CONF948_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/368598
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_CONF948_water
Cl	-1.316339	3.217272	1.768163
O	1.978523	-1.117259	-0.667104
O	0.964944	1.480712	1.516786
N	0.026678	-0.286004	0.450949
C	-1.147833	-0.894342	-0.094201
C	-1.921285	-1.717914	0.729018
C	-1.481826	-0.666700	-1.439473
C	-1.588195	-1.983208	2.173638
C	-0.636436	0.231457	-2.309297
C	1.233915	-1.095822	0.516830
C	-3.051123	-2.324013	0.182838
C	-2.618178	-1.291134	-1.940602
C	3.921070	0.285411	-0.087673
C	2.710717	0.061122	-0.979795
C	-3.396280	-2.113846	-1.138149
C	-0.012766	0.939322	1.035638
C	4.676738	1.562484	-0.448750
C	-1.151290	-3.425339	2.417899
C	-1.256737	0.633651	-3.637530
C	-1.390968	1.582528	1.077287
C	5.314695	1.543960	-1.831397
H	-2.474324	-1.774502	2.777851
H	-0.812088	-1.306504	2.530858
H	0.316469	-0.264644	-2.504861
H	-0.381614	1.138202	-1.755554
H	0.932305	-2.127590	0.691161
H	1.822352	-0.771065	1.376078
H	-3.666648	-2.959537	0.808433
H	-2.910516	-1.137366	-2.970422
H	4.593458	-0.574621	-0.161068
H	3.610772	0.353236	0.957908
H	2.060932	0.943812	-0.964704
H	3.027094	-0.071847	-2.015476
H	-4.277891	-2.587927	-1.549746
H	3.999840	2.418278	-0.367644
H	5.455982	1.724338	0.299322
H	-0.260450	-3.677427	1.841725
H	-1.935041	-4.132139	2.143881
H	-0.919667	-3.581117	3.471883
H	-0.589901	1.320715	-4.158037
H	-2.213163	1.141111	-3.505078
H	-1.417148	-0.220370	-4.295842
H	-1.827582	1.660751	0.083002
H	-2.066763	0.988221	1.692611
H	4.573489	1.501333	-2.630231
H	5.975200	0.682504	-1.948461
H	5.913152	2.440609	-1.997032

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	1.776307
O2	C14	1.422134
O2	C10	1.398785
O3	C16	1.216768
N4	C10	1.455186
N4	C16	1.358249
N4	C5	1.430643
C5	C7	1.404681
C5	C6	1.397923
C6	C11	1.393629
C6	C8	1.506073
C7	C12	1.390088
C7	C9	1.509293
C8	C18	1.526529
C8	H22	1.092637
C8	H23	1.089897
C9	C19	1.520111
C9	H24	1.091966
C9	H25	1.092590
C10	H26	1.088993
C10	H27	1.090886
C11	C15	1.381416
C11	H28	1.083573
C12	H29	1.081497
C12	C15	1.387886
C13	H31	1.092760
C13	C14	1.520244
C13	H30	1.094142
C13	C17	1.527196
C14	H33	1.091059
C14	H32	1.096171
C15	H34	1.082314
C16	C20	1.521476
C17	H35	1.094145
C17	H36	1.092259
C17	C21	1.522841
C18	H38	1.090375
C18	H39	1.090320
C18	H37	1.090468
C19	H40	1.089796
C19	H42	1.090164
C19	H41	1.090784
C20	H43	1.088739
C20	H44	1.090194
C21	H47	1.090672
C21	H46	1.091823
C21	H45	1.090568

Solvation input


CPCM Dielectric	-0.03258403Eh
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	-1328.98841708	Eh
Nuclear Repulsion	1943.70665596	Eh
Electronic Energy	-3272.69507304	Eh
One Electron Energy	-5678.43571001	Eh
Two Electron Energy	2405.74063697	Eh
Potential Energy	-2653.23227420	Eh
Kinetic Energy	1324.24385712	Eh
Virial Ratio	2.00358284
Dispersion correction	-0.025819016	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	17.62118	-18.82697	-1.20578
y	-12.84388	11.30820	-1.53567
z	-13.83072	13.09984	-0.73088
μ [Debye]			5.29914

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1328.98841708	Eh
Final Single Point Energy	-1329.0142361
CPCM Dielectric	-0.03258403	Eh
Nuclear Repulsion	1943.70665596	Eh
Dispersion correction	-0.025819016	Eh

Report data

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