butachlor_CONF703_water

Title:	butachlor_CONF703_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/368614
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_CONF703_water
Cl	-3.113230	2.159521	1.064676
O	2.009429	0.310723	0.066257
O	0.300207	2.445680	1.648542
N	-0.254754	0.788915	0.215257
C	-1.095044	-0.315683	-0.126715
C	-1.025388	-1.500674	0.617284
C	-1.960679	-0.187944	-1.220425
C	-0.091828	-1.703601	1.782648
C	-2.041177	1.054569	-2.066870
C	0.947755	0.993830	-0.548154
C	-1.862703	-2.553620	0.257495
C	-2.771212	-1.269702	-1.550007
C	4.246850	-0.517177	-0.088508
C	3.227237	0.456315	-0.640802
C	-2.729223	-2.443047	-0.815905
C	-0.487857	1.587596	1.286897
C	5.595789	-0.382910	-0.784391
C	0.995678	-2.730302	1.480113
C	-1.500741	0.834246	-3.477551
C	-1.800032	1.407120	2.023393
C	6.606969	-1.406566	-0.292167
H	-0.675124	-2.045877	2.640746
H	0.376653	-0.770712	2.091801
H	-1.511664	1.883157	-1.598202
H	-3.087061	1.363051	-2.131069
H	1.156641	2.065406	-0.627213
H	0.782400	0.611557	-1.560211
H	-1.832490	-3.471626	0.832310
H	-3.453313	-1.183216	-2.387549
H	3.872986	-1.539038	-0.210467
H	4.371504	-0.351001	0.986057
H	3.594119	1.488156	-0.554734
H	3.071879	0.261904	-1.710810
H	-3.376164	-3.270211	-1.078099
H	5.462574	-0.493508	-1.864793
H	5.987387	0.626386	-0.627424
H	0.569695	-3.707914	1.253719
H	1.658410	-2.848859	2.337762
H	1.603529	-2.426818	0.627819
H	-0.450562	0.540136	-3.463615
H	-1.582369	1.749041	-4.065224
H	-2.056313	0.055622	-4.001457
H	-2.069573	0.370002	2.202024
H	-1.744950	1.929029	2.974580
H	7.573037	-1.280427	-0.782236
H	6.266871	-2.424784	-0.490890
H	6.769642	-1.319312	0.783844

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	1.791573
O2	C10	1.404026
O2	C14	1.415693
O3	C16	1.219893
N4	C16	1.356702
N4	C5	1.429395
N4	C10	1.439032
C5	C6	1.400925
C5	C7	1.400658
C6	C8	1.506913
C6	C11	1.392566
C7	C12	1.391326
C7	C9	1.505585
C8	C18	1.525881
C8	H23	1.088729
C8	H22	1.092575
C9	H24	1.089308
C9	H25	1.092317
C9	C19	1.526641
C10	H26	1.094604
C10	H27	1.094410
C11	C15	1.383933
C11	H28	1.083541
C12	C15	1.384705
C12	H29	1.083613
C13	H30	1.094919
C13	H31	1.094460
C13	C14	1.514043
C13	C17	1.523784
C14	H33	1.098567
C14	H32	1.098502
C15	H34	1.082349
C16	C20	1.515520
C17	H35	1.094188
C17	H36	1.093922
C17	C21	1.520737
C18	H39	1.089950
C18	H38	1.090335
C18	H37	1.090156
C19	H41	1.090354
C19	H40	1.090674
C19	H42	1.090593
C20	H43	1.086359
C20	H44	1.086361
C21	H46	1.091753
C21	H45	1.090581
C21	H47	1.091730

Solvation input


CPCM Dielectric	-0.03227902Eh
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	-1328.98853311	Eh
Nuclear Repulsion	1941.82798959	Eh
Electronic Energy	-3270.81652270	Eh
One Electron Energy	-5675.36454342	Eh
Two Electron Energy	2404.54802072	Eh
Potential Energy	-2653.25792069	Eh
Kinetic Energy	1324.26938758	Eh
Virial Ratio	2.00356358
Dispersion correction	-0.025375527	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	33.13806	-33.21971	-0.08165
y	-17.14183	15.53065	-1.61118
z	-11.74989	10.57348	-1.17641
μ [Debye]			5.07502

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1328.98853311	Eh
Final Single Point Energy	-1329.01390864
CPCM Dielectric	-0.03227902	Eh
Nuclear Repulsion	1941.82798959	Eh
Dispersion correction	-0.025375527	Eh

Report data

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