butachlor_CONF1080_gas

Title:	butachlor_CONF1080_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/368956
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_CONF1080_gas
Cl	-2.904673	0.546651	2.433476
O	1.942343	0.432924	0.168588
O	-0.735694	3.090107	1.513723
N	-0.198986	1.126029	0.557324
C	-0.581341	-0.066324	-0.125670
C	-0.538013	-1.289458	0.552852
C	-0.971184	0.015658	-1.465378
C	-0.028105	-1.384569	1.967162
C	-0.934775	1.304212	-2.243689
C	1.203983	1.521866	0.598204
C	-0.929982	-2.431313	-0.137779
C	-1.360459	-1.149526	-2.116251
C	3.949410	-0.539224	-0.633433
C	3.308079	0.694727	-0.032960
C	-1.343690	-2.364793	-1.457094
C	-1.087008	2.020749	1.062187
C	3.355879	-0.946010	-1.977489
C	-0.694036	-2.455394	2.820899
C	0.376552	1.470147	-3.010183
C	-2.554468	1.626464	1.054116
C	4.061357	-2.153013	-2.578714
H	-0.143910	-0.421836	2.462944
H	1.049767	-1.566223	1.925110
H	-1.082870	2.170275	-1.597301
H	-1.765638	1.313422	-2.953035
H	1.465362	1.821316	1.622112
H	1.365855	2.397791	-0.050653
H	-0.914672	-3.391217	0.360779
H	-1.676686	-1.098387	-3.151479
H	3.866696	-1.369164	0.074929
H	5.019318	-0.338503	-0.745538
H	3.798883	0.957881	0.914723
H	3.439077	1.553327	-0.709565
H	-1.651783	-3.265374	-1.972257
H	2.292402	-1.163087	-1.858622
H	3.420185	-0.101841	-2.671889
H	-0.342973	-2.385755	3.850071
H	-0.471038	-3.465594	2.478028
H	-1.776784	-2.334166	2.828805
H	1.232607	1.467902	-2.337167
H	0.386138	2.406382	-3.568508
H	0.522698	0.653814	-3.717953
H	-3.147699	2.527850	1.184048
H	-2.862362	1.109756	0.148160
H	3.993640	-3.019706	-1.919034
H	5.120709	-1.954086	-2.750387
H	3.620406	-2.435604	-3.534542

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	1.786414
O2	C14	1.405132
O2	C10	1.384030
O3	C16	1.212779
N4	C5	1.426318
N4	C16	1.357937
N4	C10	1.458314
C5	C7	1.397682
C5	C6	1.399402
C6	C11	1.390843
C6	C8	1.506428
C7	C9	1.505810
C7	C12	1.390261
C8	H22	1.089066
C8	H23	1.093881
C8	C18	1.522825
C9	H24	1.090786
C9	H25	1.092515
C9	C19	1.527948
C10	H27	1.102027
C10	H26	1.098352
C11	H28	1.081763
C11	C15	1.384258
C12	C15	1.382622
C12	H29	1.083657
C13	H30	1.094266
C13	H31	1.094331
C13	C17	1.524546
C13	C14	1.514763
C14	H32	1.099200
C14	H33	1.100976
C15	H34	1.082294
C16	C20	1.519528
C17	H36	1.094965
C17	H35	1.091895
C17	C21	1.521850
C18	H39	1.089542
C18	H37	1.089628
C18	H38	1.089859
C19	H42	1.090274
C19	H41	1.090117
C19	H40	1.088938
C20	H43	1.086877
C20	H44	1.087448
C21	H45	1.091293
C21	H46	1.091453
C21	H47	1.089909

Total SCF energy

	Value	Units
Total Energy	-1328.97222039	Eh
Nuclear Repulsion	2006.21888947	Eh
Electronic Energy	-3335.19110986	Eh
One Electron Energy	-5803.52740335	Eh
Two Electron Energy	2468.33629350	Eh
Potential Energy	-2653.28477982	Eh
Kinetic Energy	1324.31255943	Eh
Virial Ratio	2.00351855
Dispersion correction	-0.028360463	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	27.04312	-26.41018	0.63295
y	-10.57934	9.90730	-0.67204
z	-18.87590	17.75918	-1.11672
μ [Debye]			3.68282

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1328.97222039	Eh
Final Single Point Energy	-1329.00058085
Nuclear Repulsion	2006.21888947	Eh
Dispersion correction	-0.028360463	Eh

Report data

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