butachlor_CONF4_water

Title:	butachlor_CONF4_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/368645
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_CONF4_water
Cl	-2.179471	2.709082	0.936575
O	1.867722	-0.955461	-0.892833
O	1.118290	2.144894	0.716287
N	0.020925	0.366410	-0.167433
C	-1.132052	-0.479578	-0.197207
C	-1.221348	-1.577001	0.668643
C	-2.140758	-0.199741	-1.129676
C	-0.171428	-1.921269	1.692433
C	-2.082205	0.960866	-2.089140
C	1.035050	0.129051	-1.184821
C	-2.348566	-2.390640	0.586642
C	-3.246561	-1.043224	-1.178839
C	4.063957	0.062916	-0.454935
C	2.880558	-0.724652	0.078805
C	-3.352959	-2.131302	-0.329295
C	0.154293	1.394455	0.705746
C	5.125111	0.262839	0.620761
C	0.537961	-3.236900	1.382976
C	-1.957191	0.519262	-3.544864
C	-0.974258	1.621038	1.693842
C	6.363462	0.971175	0.094862
H	-0.654831	-2.001997	2.669151
H	0.565169	-1.125271	1.788605
H	-1.263034	1.635141	-1.843373
H	-2.996833	1.546841	-1.975204
H	1.589383	1.054205	-1.346437
H	0.528738	-0.125990	-2.114337
H	-2.438439	-3.236686	1.257713
H	-4.038741	-0.835395	-1.888321
H	3.741047	1.041479	-0.823257
H	4.497009	-0.469110	-1.307159
H	3.213389	-1.715566	0.395396
H	2.470772	-0.236377	0.969795
H	-4.223212	-2.773057	-0.376291
H	4.698569	0.836258	1.448750
H	5.410137	-0.707768	1.037520
H	1.310894	-3.438730	2.125009
H	1.011746	-3.213298	0.402286
H	-0.157063	-4.077169	1.394488
H	-1.930614	1.387140	-4.204418
H	-2.800748	-0.100144	-3.850876
H	-1.045966	-0.054831	-3.716280
H	-1.490674	0.718933	2.006885
H	-0.577011	2.127225	2.569690
H	7.106292	1.111874	0.880716
H	6.117804	1.955955	-0.306462
H	6.836055	0.398885	-0.705282

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	1.791600
O2	C14	1.422389
O2	C10	1.398129
O3	C16	1.221704
N4	C10	1.455976
N4	C16	1.355399
N4	C5	1.430363
C5	C7	1.401890
C5	C6	1.400717
C6	C11	1.392607
C6	C8	1.506319
C7	C9	1.506986
C7	C12	1.391647
C8	H22	1.092782
C8	H23	1.088778
C8	C18	1.526395
C9	H25	1.092196
C9	C19	1.526360
C9	H24	1.089077
C10	H26	1.090557
C10	H27	1.088760
C11	H28	1.083608
C11	C15	1.383836
C12	C15	1.384543
C12	H29	1.083562
C13	H30	1.094311
C13	C17	1.524185
C13	C14	1.518412
C13	H31	1.094016
C14	H32	1.092207
C14	H33	1.095536
C15	H34	1.082312
C16	C20	1.517004
C17	C21	1.520468
C17	H35	1.093761
C17	H36	1.094078
C18	H38	1.089395
C18	H37	1.090309
C18	H39	1.090524
C19	H40	1.090381
C19	H42	1.090549
C19	H41	1.090365
C20	H44	1.086803
C20	H43	1.085576
C21	H45	1.090486
C21	H46	1.091421
C21	H47	1.091371

Solvation input


CPCM Dielectric	-0.02953809Eh
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	-1328.98838187	Eh
Nuclear Repulsion	1965.13427677	Eh
Electronic Energy	-3294.12265864	Eh
One Electron Energy	-5721.66541106	Eh
Two Electron Energy	2427.54275243	Eh
Potential Energy	-2653.24105809	Eh
Kinetic Energy	1324.25267622	Eh
Virial Ratio	2.00357613
Dispersion correction	-0.026977104	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	25.77154	-26.35758	-0.58604
y	-14.48765	13.10040	-1.38725
z	-5.79800	6.08193	0.28393
μ [Debye]			3.89527

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1328.98838187	Eh
Final Single Point Energy	-1329.01535897
CPCM Dielectric	-0.02953809	Eh
Nuclear Repulsion	1965.13427677	Eh
Dispersion correction	-0.026977104	Eh

Report data

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