butachlor_CONF109_water

Title:	butachlor_CONF109_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/368688
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_CONF109_water
Cl	-1.681962	2.864825	1.026617
O	1.934699	-0.227853	-0.943168
O	0.894249	1.327616	2.033124
N	0.094429	-0.218617	0.580311
C	-1.017877	-0.889495	-0.018870
C	-1.484416	-2.063989	0.589146
C	-1.595307	-0.394870	-1.192204
C	-0.905951	-2.606912	1.868905
C	-1.111143	0.835854	-1.912494
C	1.422028	-0.727846	0.254983
C	-2.556118	-2.730410	0.006976
C	-2.676602	-1.088838	-1.734022
C	3.739749	1.236104	-0.118142
C	2.452003	1.096902	-0.913344
C	-3.154991	-2.244704	-1.144634
C	-0.049442	0.784197	1.479786
C	4.857732	0.291992	-0.548129
C	-1.704493	-2.180298	3.097785
C	-0.477422	0.503733	-3.260807
C	-1.456994	1.258974	1.791560
C	5.298553	0.481506	-1.992867
H	0.134307	-2.308066	1.998345
H	-0.904423	-3.697128	1.810878
H	-0.404880	1.397869	-1.305335
H	-1.962439	1.500552	-2.075247
H	1.336999	-1.804685	0.116014
H	2.083227	-0.548229	1.103740
H	-2.926658	-3.637948	0.468805
H	-3.146431	-0.710964	-2.634312
H	3.542695	1.111563	0.949577
H	4.069781	2.272805	-0.237571
H	1.704253	1.805288	-0.541435
H	2.624410	1.357364	-1.959107
H	-3.994322	-2.769532	-1.582213
H	5.714323	0.451826	0.110981
H	4.552805	-0.746101	-0.389652
H	-2.748030	-2.486975	3.017587
H	-1.685365	-1.099157	3.238314
H	-1.291495	-2.635649	3.998283
H	-0.123892	1.410635	-3.752347
H	-1.191587	0.023315	-3.930403
H	0.372199	-0.168119	-3.146405
H	-2.254157	0.611893	1.442392
H	-1.549978	1.392896	2.867261
H	5.578735	1.519084	-2.186585
H	4.513269	0.216033	-2.701954
H	6.164114	-0.140310	-2.224385

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	1.792904
O2	C10	1.395848
O2	C14	1.422487
O3	C16	1.221491
N4	C10	1.458654
N4	C16	1.354766
N4	C5	1.430496
C5	C7	1.398139
C5	C6	1.402419
C6	C11	1.389814
C6	C8	1.505713
C7	C12	1.394402
C7	C9	1.505960
C8	H23	1.091760
C8	C18	1.526373
C8	H22	1.090046
C9	H24	1.087801
C9	C19	1.526386
C9	H25	1.092253
C10	H26	1.089093
C10	H27	1.090796
C11	H28	1.083610
C11	C15	1.385917
C12	H29	1.083536
C12	C15	1.382845
C13	H30	1.092870
C13	H31	1.094501
C13	C14	1.519873
C13	C17	1.525163
C14	H32	1.095106
C14	H33	1.091414
C15	H34	1.082311
C16	C20	1.517834
C17	H35	1.092575
C17	H36	1.093496
C17	C21	1.522336
C18	H38	1.090404
C18	H37	1.090620
C18	H39	1.090325
C19	H41	1.090501
C19	H40	1.090443
C19	H42	1.089187
C20	H44	1.087986
C20	H43	1.084482
C21	H45	1.092061
C21	H46	1.090849
C21	H47	1.090620

Solvation input


CPCM Dielectric	-0.03009290Eh
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	-1328.98757220	Eh
Nuclear Repulsion	1982.57756231	Eh
Electronic Energy	-3311.56513451	Eh
One Electron Energy	-5756.59779171	Eh
Two Electron Energy	2445.03265720	Eh
Potential Energy	-2653.24401422	Eh
Kinetic Energy	1324.25644202	Eh
Virial Ratio	2.00357267
Dispersion correction	-0.028049490	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	19.36301	-20.34353	-0.98052
y	-11.55561	9.92327	-1.63235
z	-9.12987	9.00303	-0.12684
μ [Debye]			4.85082

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1328.9875722	Eh
Final Single Point Energy	-1329.01562169
CPCM Dielectric	-0.0300929	Eh
Nuclear Repulsion	1982.57756231	Eh
Dispersion correction	-0.028049490	Eh

Report data

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