butachlor_CONF568_water

Title:	butachlor_CONF568_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/263726
Program:	Orca 5.0.2 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C17H26ClNO2
Calculation type:	Single point
Method:

JOB |

Atomic coordinates [Å]

47
butachlor_CONF568_water
Cl	-2.787507	2.182801	0.981634
O	2.224422	-0.106044	-0.605112
O	0.572953	2.517725	1.217793
N	0.064475	0.687672	-0.020987
C	-0.802948	-0.410184	-0.313112
C	-0.690897	-1.604111	0.409505
C	-1.701481	-0.274289	-1.383647
C	0.257802	-1.785940	1.568045
C	-1.779747	0.994106	-2.196958
C	1.224980	0.825328	-0.888428
C	-1.506420	-2.671816	0.040027
C	-2.498353	-1.365894	-1.711259
C	4.097699	-0.864542	0.666487
C	3.082159	0.241871	0.471697
C	-2.400800	-2.555916	-1.008075
C	-0.163491	1.573299	0.978207
C	4.984678	-1.152092	-0.542457
C	-0.432568	-2.252740	2.846650
C	-3.175522	1.357166	-2.685017
C	-1.417969	1.375412	1.807342
C	5.831886	0.035004	-0.979624
H	0.792273	-0.862915	1.781957
H	1.020842	-2.516564	1.285574
H	-1.116802	0.891450	-3.062415
H	-1.383107	1.831341	-1.623824
H	1.592305	1.852094	-0.831544
H	0.906465	0.634760	-1.912899
H	-1.432880	-3.608704	0.578099
H	-3.201696	-1.293579	-2.530433
H	3.575336	-1.778290	0.965595
H	4.723948	-0.580165	1.517063
H	2.516337	0.375341	1.400294
H	3.575477	1.198736	0.259843
H	-3.024284	-3.396918	-1.282805
H	5.643041	-1.986561	-0.289503
H	4.376624	-1.498527	-1.381483
H	0.289783	-2.319486	3.660476
H	-0.888862	-3.235963	2.734582
H	-1.213425	-1.556440	3.155301
H	-3.882825	1.416607	-1.857431
H	-3.565922	0.642880	-3.409409
H	-3.154002	2.330391	-3.175317
H	-1.694479	0.337849	1.964326
H	-1.282535	1.859424	2.770793
H	6.429773	0.421134	-0.151432
H	5.223600	0.857974	-1.357721
H	6.520650	-0.248087	-1.776472

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	1.791453
O2	C14	1.419956
O2	C10	1.395208
O3	C16	1.221348
N4	C10	1.455395
N4	C5	1.429352
N4	C16	1.354508
C5	C7	1.404234
C5	C6	1.400069
C6	C8	1.508412
C6	C11	1.393408
C7	C9	1.508783
C7	C12	1.390660
C8	C18	1.526219
C8	H23	1.093541
C8	H22	1.087839
C9	C19	1.522564
C9	H24	1.095011
C9	H25	1.089389
C10	H26	1.091976
C10	H27	1.089637
C11	C15	1.382702
C11	H28	1.082908
C12	C15	1.385690
C12	H29	1.082112
C13	C17	1.526749
C13	C14	1.514402
C13	H30	1.094196
C13	H31	1.093864
C14	H33	1.097194
C14	H32	1.095564
C15	H34	1.082355
C16	C20	1.516687
C17	C21	1.522522
C17	H35	1.092596
C17	H36	1.092571
C18	H39	1.090796
C18	H37	1.090210
C18	H38	1.089721
C19	H40	1.090279
C19	H42	1.089965
C19	H41	1.089661
C20	H44	1.086668
C20	H43	1.085191
C21	H45	1.092001
C21	H46	1.090985
C21	H47	1.090643

Solvation input


CPCM Dielectric	-0.03056890Eh
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	-1328.98740798	Eh
Nuclear Repulsion	1972.26937033	Eh
Electronic Energy	-3301.25677831	Eh
One Electron Energy	-5735.89311296	Eh
Two Electron Energy	2434.63633465	Eh
Potential Energy	-2653.24518127	Eh
Kinetic Energy	1324.25777329	Eh
Virial Ratio	2.00357154
Dispersion correction	-0.026985981	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	23.56561	-23.65068	-0.08507
y	-13.43538	11.85050	-1.58488
z	-4.21022	4.19380	-0.01642
μ [Debye]			4.03447

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1328.98740798	Eh
CPCM Dielectric	-0.0305689	Eh
Nuclear Repulsion	1972.26937033	Eh
Dispersion correction	-0.026985981	Eh

Report data

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