dimethachlor_CONF135_gas

Title:	dimethachlor_CONF135_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/368360
Program:	Orca 5.0.2 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C13H18ClNO2
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

35
dimethachlor_CONF135_gas
Cl	-1.080049	3.674860	0.683110
O	3.635647	-1.394143	-0.899542
O	1.346514	2.117790	0.441865
N	0.473327	0.040415	0.262705
C	-0.666727	-0.801062	0.136191
C	1.785588	-0.587733	0.308828
C	-1.275736	-0.992896	-1.106231
C	-1.142105	-1.450310	1.285523
C	2.420185	-0.724504	-1.065761
C	0.381210	1.400016	0.370332
C	-2.363110	-1.861182	-1.183262
C	-2.225548	-2.308185	1.166562
C	-0.828020	-0.290118	-2.356659
C	-0.505370	-1.213679	2.623770
C	-2.831974	-2.517542	-0.062530
C	-1.050501	1.931869	0.401237
C	4.337717	-1.567858	-2.094790
H	1.675123	-1.581070	0.746885
H	2.439338	-0.006719	0.958865
H	2.564934	0.272127	-1.507807
H	1.751040	-1.287037	-1.734742
H	-2.843476	-2.020523	-2.141229
H	-2.602564	-2.813797	2.046756
H	-1.636930	0.316139	-2.768383
H	0.025422	0.364512	-2.201840
H	-0.550947	-1.010961	-3.127279
H	-1.086691	-1.682203	3.416216
H	0.504067	-1.624730	2.676831
H	-0.423506	-0.151538	2.858424
H	-3.676170	-3.189653	-0.141858
H	-1.557338	1.732883	-0.542969
H	-1.631385	1.443084	1.183800
H	4.592501	-0.612080	-2.570307
H	3.775252	-2.165635	-2.824136
H	5.264160	-2.092952	-1.865361

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	C16	1.765883
O2	C9	1.397638
O2	C17	1.397031
O3	C10	1.205043
N4	C10	1.366962
N4	C6	1.455584
N4	C5	1.422608
C5	C7	1.396891
C5	C8	1.403022
C6	H19	1.089731
C6	C9	1.520169
C6	H18	1.091245
C7	C13	1.502637
C7	C11	1.393641
C8	C14	1.500777
C8	C12	1.387065
C9	H21	1.100788
C9	H20	1.099832
C10	C16	1.527619
C11	C15	1.380827
C11	H22	1.083440
C12	H23	1.082832
C12	C15	1.386452
C13	H26	1.090981
C13	H24	1.091513
C13	H25	1.086680
C14	H28	1.091211
C14	H29	1.090829
C14	H27	1.088770
C15	H30	1.081986
C16	H32	1.090294
C16	H31	1.089956
C17	H33	1.097517
C17	H35	1.089338
C17	H34	1.098021

Total SCF energy

	Value	Units
Total Energy	-1171.70111189	Eh
Nuclear Repulsion	1377.98221716	Eh
Electronic Energy	-2549.68332905	Eh
One Electron Energy	-4339.31852783	Eh
Two Electron Energy	1789.63519878	Eh
Potential Energy	-2339.57378142	Eh
Kinetic Energy	1167.87266954	Eh
Virial Ratio	2.00327813
Dispersion correction	-0.017802176	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	7.27123	-8.12472	-0.85349
y	-19.68662	17.92375	-1.76287
z	-7.63111	6.99526	-0.63585
μ [Debye]			5.23417

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1171.70111189	Eh
Final Single Point Energy	-1171.71891406
Nuclear Repulsion	1377.98221716	Eh
Dispersion correction	-0.017802176	Eh

Report data

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