butachlor_CONF222_gas

Title:	butachlor_CONF222_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/368892
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_CONF222_gas
Cl	-2.419238	1.767834	1.983288
O	2.161979	-1.013399	-0.002475
O	1.024324	1.843857	1.664355
N	0.120940	-0.016137	0.731668
C	-0.942616	-0.636865	0.011325
C	-1.883325	-1.395026	0.719274
C	-1.004180	-0.516476	-1.384016
C	-1.832172	-1.589220	2.212429
C	0.004742	0.274629	-2.179441
C	1.274568	-0.843284	1.051457
C	-2.904021	-2.015654	0.007789
C	-2.038526	-1.161606	-2.053563
C	4.011662	-0.325039	-1.330286
C	3.072280	0.048170	-0.202045
C	-2.983565	-1.902906	-1.367270
C	0.103636	1.300115	1.097273
C	5.085516	0.730472	-1.580878
C	-1.483874	-3.022833	2.608907
C	-0.613627	1.258808	-3.169014
C	-1.154972	2.087733	0.764634
C	4.542231	2.079450	-2.037429
H	-2.807893	-1.329489	2.629255
H	-1.125793	-0.900129	2.672576
H	0.651159	-0.425276	-2.715873
H	0.668994	0.822492	-1.514943
H	0.904196	-1.837801	1.298181
H	1.761443	-0.417916	1.933727
H	-3.648626	-2.590836	0.545276
H	-2.104267	-1.087601	-3.131643
H	3.431856	-0.483711	-2.245216
H	4.486953	-1.280518	-1.094178
H	3.642244	0.240895	0.718110
H	2.546064	0.978913	-0.440624
H	-3.783289	-2.392767	-1.907180
H	5.684742	0.865056	-0.675316
H	5.774223	0.349673	-2.338499
H	-0.505730	-3.320887	2.230495
H	-2.210142	-3.736828	2.220255
H	-1.465655	-3.127982	3.693767
H	0.166242	1.827646	-3.675217
H	-1.270408	1.971322	-2.667984
H	-1.201948	0.762417	-3.939968
H	-0.912364	3.145881	0.812194
H	-1.572734	1.849985	-0.210636
H	3.907488	1.969680	-2.918953
H	5.352253	2.759900	-2.300003
H	3.949861	2.570024	-1.264554

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	1.784887
O2	C10	1.388240
O2	C14	1.412588
O3	C16	1.210332
N4	C10	1.455093
N4	C16	1.366194
N4	C5	1.426656
C5	C7	1.401877
C5	C6	1.400333
C6	C8	1.506599
C6	C11	1.390399
C7	C9	1.508798
C7	C12	1.390812
C8	C18	1.527662
C8	H22	1.092353
C8	H23	1.088831
C9	H24	1.093381
C9	H25	1.087631
C9	C19	1.526513
C10	H27	1.093794
C10	H26	1.089547
C11	C15	1.381965
C11	H28	1.083588
C12	H29	1.082615
C12	C15	1.383337
C13	H30	1.094737
C13	H31	1.092972
C13	C14	1.514811
C13	C17	1.526454
C14	H32	1.099403
C14	H33	1.095493
C15	H34	1.082139
C16	C20	1.521540
C17	H36	1.092389
C17	C21	1.524250
C17	H35	1.094179
C18	H39	1.090096
C18	H37	1.090320
C18	H38	1.090094
C19	H42	1.089447
C19	H41	1.090903
C19	H40	1.089960
C20	H44	1.087291
C20	H43	1.086645
C21	H46	1.089997
C21	H45	1.091802
C21	H47	1.090367

Total SCF energy

	Value	Units
Total Energy	-1328.97560112	Eh
Nuclear Repulsion	1975.71379544	Eh
Electronic Energy	-3304.68939656	Eh
One Electron Energy	-5742.38469195	Eh
Two Electron Energy	2437.69529538	Eh
Potential Energy	-2653.28202217	Eh
Kinetic Energy	1324.30642105	Eh
Virial Ratio	2.00352576
Dispersion correction	-0.027143655	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	22.17677	-22.39376	-0.21700
y	-5.39502	4.88585	-0.50917
z	-16.82943	15.96977	-0.85966
μ [Debye]			2.59879

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1328.97560112	Eh
Final Single Point Energy	-1329.00274478
Nuclear Repulsion	1975.71379544	Eh
Dispersion correction	-0.027143655	Eh

Report data

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