butachlor_CONF199_water

Title:	butachlor_CONF199_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/368668
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_CONF199_water
Cl	-0.632846	1.668571	2.560778
O	2.099158	-0.121308	-1.099940
O	0.401303	2.754741	-0.312481
N	-0.156510	0.592274	-0.705633
C	-1.139343	-0.443237	-0.602985
C	-1.016420	-1.449652	0.358649
C	-2.208965	-0.423341	-1.510294
C	0.157365	-1.577653	1.291031
C	-2.364735	0.636268	-2.570271
C	0.931808	0.400866	-1.658300
C	-2.023963	-2.410444	0.434721
C	-3.184555	-1.408107	-1.405804
C	4.296887	0.210652	-0.189305
C	2.923860	0.810730	-0.410516
C	-3.101610	-2.390209	-0.431676
C	-0.313849	1.790409	-0.090306
C	4.346522	-1.006611	0.730478
C	1.020571	-2.786969	0.942359
C	-3.335866	1.741607	-2.163934
C	-1.404941	1.908263	0.958214
C	3.903005	-0.717026	2.157218
H	-0.213583	-1.688442	2.312151
H	0.766059	-0.675543	1.286109
H	-2.740122	0.157898	-3.477252
H	-1.404742	1.078500	-2.837864
H	1.128423	1.345920	-2.171676
H	0.589896	-0.324529	-2.394482
H	-1.954330	-3.186693	1.187600
H	-4.018382	-1.401151	-2.097875
H	4.922761	1.002540	0.233008
H	4.737503	-0.038656	-1.158533
H	2.472777	1.092635	0.547258
H	3.023875	1.725413	-1.005566
H	-3.873899	-3.144626	-0.355163
H	3.747424	-1.819753	0.313570
H	5.374685	-1.376356	0.748069
H	1.851868	-2.882421	1.641493
H	1.434611	-2.702651	-0.062155
H	0.446046	-3.713012	0.986994
H	-3.469511	2.450530	-2.981399
H	-2.981335	2.303549	-1.299478
H	-4.315648	1.333066	-1.913775
H	-1.811098	2.915923	0.937677
H	-2.214224	1.190971	0.871900
H	2.856897	-0.412863	2.213485
H	4.499830	0.083040	2.600236
H	4.016268	-1.597981	2.790112

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	1.794936
O2	C14	1.422721
O2	C10	1.395399
O3	C16	1.220959
N4	C16	1.356064
N4	C5	1.431356
N4	C10	1.458989
C5	C7	1.402746
C5	C6	1.397398
C6	C8	1.504491
C6	C11	1.394292
C7	C12	1.390129
C7	C9	1.506847
C8	H23	1.088272
C8	C18	1.526153
C8	H22	1.092045
C9	C19	1.526427
C9	H25	1.090303
C9	H24	1.091956
C10	H27	1.088607
C10	H26	1.093316
C11	C15	1.382887
C11	H28	1.083623
C12	C15	1.385760
C12	H29	1.083641
C13	C14	1.514672
C13	H30	1.094145
C13	H31	1.093481
C13	C17	1.526497
C14	H32	1.095572
C14	H33	1.095779
C15	H34	1.082326
C16	C20	1.517816
C17	H35	1.092671
C17	H36	1.092767
C17	C21	1.521892
C18	H39	1.090700
C18	H38	1.089765
C18	H37	1.090392
C19	H41	1.090301
C19	H40	1.090267
C19	H42	1.090623
C20	H43	1.086630
C20	H44	1.084849
C21	H45	1.090882
C21	H47	1.090626
C21	H46	1.092049

Solvation input


CPCM Dielectric	-0.02953320Eh
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	-1328.98781306	Eh
Nuclear Repulsion	2004.15177025	Eh
Electronic Energy	-3333.13958331	Eh
One Electron Energy	-5799.80672307	Eh
Two Electron Energy	2466.66713976	Eh
Potential Energy	-2653.24202615	Eh
Kinetic Energy	1324.25421309	Eh
Virial Ratio	2.00357454
Dispersion correction	-0.029312245	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	13.09851	-14.45692	-1.35841
y	-11.13811	10.08062	-1.05749
z	-6.74319	5.93083	-0.81237
μ [Debye]			4.83843

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1328.98781306	Eh
Final Single Point Energy	-1329.01712531
CPCM Dielectric	-0.0295332	Eh
Nuclear Repulsion	2004.15177025	Eh
Dispersion correction	-0.029312245	Eh

Report data

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