butachlor_CONF187_water

Title:	butachlor_CONF187_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/368670
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_CONF187_water
Cl	-0.903481	1.409801	2.632689
O	2.120431	-0.020962	-1.090842
O	0.392574	2.753631	-0.070553
N	-0.151908	0.632939	-0.655367
C	-1.104632	-0.434092	-0.609039
C	-0.968717	-1.463567	0.326540
C	-2.160158	-0.417171	-1.532556
C	0.210730	-1.608300	1.249922
C	-2.322250	0.661266	-2.572586
C	0.946649	0.525773	-1.609486
C	-1.960174	-2.442798	0.371433
C	-3.116885	-1.423383	-1.462631
C	4.335256	0.273587	-0.216981
C	2.945905	0.864678	-0.343553
C	-3.029096	-2.421877	-0.505780
C	-0.342248	1.783778	0.034917
C	4.431349	-1.026706	0.576395
C	1.092558	-2.784938	0.840118
C	-3.352082	1.716323	-2.178937
C	-1.510385	1.846566	1.002833
C	4.035180	-0.882066	2.038941
H	-0.152460	-1.773338	2.266396
H	0.804391	-0.696499	1.284854
H	-2.642019	0.189684	-3.504427
H	-1.372893	1.149912	-2.792840
H	1.129963	1.509519	-2.050960
H	0.618042	-0.148782	-2.398903
H	-1.883522	-3.235440	1.106350
H	-3.941550	-1.419242	-2.165690
H	4.959164	1.031886	0.265799
H	4.752862	0.130039	-1.217492
H	2.515672	1.051745	0.646726
H	3.013230	1.830984	-0.855935
H	-3.789603	-3.190184	-0.452780
H	3.827156	-1.804749	0.102583
H	5.463873	-1.381880	0.522780
H	1.940038	-2.887960	1.518879
H	1.484144	-2.657217	-0.169478
H	0.538035	-3.724407	0.863046
H	-4.325986	1.265224	-1.984046
H	-3.477503	2.444340	-2.981105
H	-3.055148	2.264098	-1.283952
H	-1.869705	2.871617	1.050677
H	-2.338569	1.184313	0.772412
H	2.989952	-0.592495	2.159717
H	4.644077	-0.124660	2.537723
H	4.173600	-1.820011	2.578279

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	1.793189
O2	C14	1.422746
O2	C10	1.394875
O3	C16	1.221353
N4	C16	1.355416
N4	C5	1.431218
N4	C10	1.458991
C5	C7	1.402607
C5	C6	1.397712
C6	C8	1.504884
C6	C11	1.394237
C7	C12	1.390208
C7	C9	1.506971
C8	H23	1.088593
C8	C18	1.526446
C8	H22	1.091954
C9	C19	1.525994
C9	H25	1.090213
C9	H24	1.092231
C10	H27	1.089122
C10	H26	1.093736
C11	C15	1.382944
C11	H28	1.083633
C12	C15	1.385735
C12	H29	1.083689
C13	C14	1.515158
C13	H30	1.094237
C13	H31	1.093628
C13	C17	1.526251
C14	H32	1.095786
C14	H33	1.095817
C15	H34	1.082347
C16	C20	1.518337
C17	H35	1.093114
C17	H36	1.093220
C17	C21	1.522140
C18	H39	1.091157
C18	H38	1.090384
C18	H37	1.090666
C19	H42	1.090516
C19	H41	1.090510
C19	H40	1.090854
C20	H43	1.087258
C20	H44	1.085155
C21	H45	1.091302
C21	H47	1.090773
C21	H46	1.092338

Solvation input


CPCM Dielectric	-0.02960177Eh
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	-1328.98769912	Eh
Nuclear Repulsion	2002.49005445	Eh
Electronic Energy	-3331.47775357	Eh
One Electron Energy	-5796.50909347	Eh
Two Electron Energy	2465.03133990	Eh
Potential Energy	-2653.23325938	Eh
Kinetic Energy	1324.24556025	Eh
Virial Ratio	2.00358101
Dispersion correction	-0.029172775	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	14.55750	-15.83925	-1.28175
y	-10.37918	9.42028	-0.95890
z	-7.93810	6.95800	-0.98011
μ [Debye]			4.77086

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1328.98769912	Eh
Final Single Point Energy	-1329.0168719
CPCM Dielectric	-0.02960177	Eh
Nuclear Repulsion	2002.49005445	Eh
Dispersion correction	-0.029172775	Eh

Report data

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