butachlor_CONF392_water

Title:	butachlor_CONF392_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/368648
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_CONF392_water
Cl	-0.832476	2.967960	0.504904
O	2.113451	-1.201206	-0.158182
O	0.936210	1.082750	2.277947
N	0.091096	-0.501529	0.894864
C	-1.001529	-1.026086	0.134309
C	-1.868546	-1.923425	0.771137
C	-1.156570	-0.681695	-1.214637
C	-1.737577	-2.292678	2.225593
C	-0.221883	0.263543	-1.927267
C	1.288250	-1.329972	0.961447
C	-2.915366	-2.468196	0.035932
C	-2.218309	-1.255578	-1.911988
C	3.725295	-0.020613	-1.460904
C	2.905857	-0.022102	-0.187031
C	-3.090360	-2.137427	-1.297141
C	0.026183	0.666098	1.578068
C	4.637646	1.197847	-1.573481
C	-2.595627	-1.418896	3.136278
C	-0.912715	1.246854	-2.864147
C	-1.239190	1.493952	1.438638
C	3.895242	2.524658	-1.668740
H	-0.700143	-2.246391	2.558237
H	-2.049301	-3.332292	2.343366
H	0.504143	-0.323266	-2.497591
H	0.360491	0.832578	-1.206083
H	0.972752	-2.372011	0.989568
H	1.822361	-1.108554	1.888303
H	-3.595127	-3.161262	0.517038
H	-2.365270	-1.013889	-2.956601
H	3.052947	-0.049893	-2.324663
H	4.331634	-0.929671	-1.499527
H	3.565243	0.007660	0.690601
H	2.273787	0.870471	-0.148461
H	-3.906500	-2.570303	-1.860948
H	5.323891	1.220612	-0.721846
H	5.263295	1.075849	-2.460444
H	-2.536776	-1.770705	4.166744
H	-3.643752	-1.442081	2.835519
H	-2.271862	-0.378135	3.129713
H	-1.386232	0.755700	-3.713675
H	-0.181748	1.948419	-3.267109
H	-1.674529	1.825919	-2.341670
H	-2.063917	1.001840	0.934564
H	-1.563312	1.811970	2.427526
H	4.585247	3.345358	-1.867932
H	3.362604	2.768976	-0.748811
H	3.161740	2.508851	-2.477850

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	1.791640
O2	C10	1.396820
O2	C14	1.420924
O3	C16	1.221302
N4	C16	1.354376
N4	C10	1.457371
N4	C5	1.430886
C5	C7	1.400821
C5	C6	1.400887
C6	C8	1.506301
C6	C11	1.390372
C7	C9	1.508296
C7	C12	1.393890
C8	H22	1.090442
C8	H23	1.091714
C8	C18	1.526136
C9	H24	1.093951
C9	H25	1.087689
C9	C19	1.523776
C10	H27	1.092411
C10	H26	1.089117
C11	C15	1.384599
C11	H28	1.083457
C12	H29	1.082233
C12	C15	1.384257
C13	H30	1.094983
C13	H31	1.093401
C13	C14	1.514673
C13	C17	1.526336
C14	H32	1.098141
C14	H33	1.094389
C15	H34	1.082287
C16	C20	1.518536
C17	H35	1.093953
C17	C21	1.523373
C17	H36	1.092256
C18	H37	1.090455
C18	H38	1.090669
C18	H39	1.089977
C19	H40	1.089563
C19	H42	1.090256
C19	H41	1.090360
C20	H44	1.088159
C20	H43	1.084638
C21	H45	1.090565
C21	H47	1.092215
C21	H46	1.090717

Solvation input


CPCM Dielectric	-0.03126551Eh
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	-1328.98817677	Eh
Nuclear Repulsion	1988.74517623	Eh
Electronic Energy	-3317.73335300	Eh
One Electron Energy	-5768.79986927	Eh
Two Electron Energy	2451.06651627	Eh
Potential Energy	-2653.23520309	Eh
Kinetic Energy	1324.24702632	Eh
Virial Ratio	2.00358026
Dispersion correction	-0.027988128	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	11.03547	-12.32224	-1.28677
y	-5.35527	3.98219	-1.37308
z	-8.57838	8.24138	-0.33700
μ [Debye]			4.85922

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1328.98817677	Eh
Final Single Point Energy	-1329.0161649
CPCM Dielectric	-0.03126551	Eh
Nuclear Repulsion	1988.74517623	Eh
Dispersion correction	-0.027988128	Eh

Report data

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