dimethachlor_CONF113_gas

Title:	dimethachlor_CONF113_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/368362
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_CONF113_gas
Cl	-1.639381	3.543106	1.179429
O	2.353228	-1.991018	-0.267764
O	1.046522	2.727316	0.497761
N	0.701451	0.557717	-0.022995
C	-0.199006	-0.542228	-0.099417
C	2.127445	0.388910	-0.308794
C	-0.911689	-0.773052	-1.277573
C	-0.348293	-1.375575	1.016340
C	2.448263	-0.864172	-1.092253
C	0.290056	1.795254	0.382026
C	-1.782739	-1.859835	-1.326224
C	-1.230951	-2.442557	0.933304
C	-0.799917	0.128295	-2.474020
C	0.438790	-1.134622	2.268348
C	-1.943192	-2.686946	-0.231459
C	-1.205919	1.906664	0.674372
C	2.163814	-3.185618	-0.969684
H	2.707100	0.398182	0.619000
H	2.462145	1.250969	-0.887997
H	3.467418	-0.760169	-1.491693
H	1.782158	-0.947679	-1.962485
H	-2.341986	-2.050254	-2.234399
H	-1.360018	-3.092605	1.789736
H	-0.745309	-0.451981	-3.395111
H	-1.678825	0.771561	-2.559863
H	0.070481	0.779152	-2.436157
H	0.065603	-1.748308	3.086961
H	1.487756	-1.388393	2.114354
H	0.402524	-0.094319	2.593400
H	-2.626104	-3.524956	-0.281831
H	-1.795031	1.655330	-0.207131
H	-1.500611	1.212682	1.462034
H	2.088603	-3.991355	-0.241140
H	2.998094	-3.411488	-1.646211
H	1.238524	-3.168333	-1.559177

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	1.766611
O2	C9	1.399498
O2	C17	1.398441
O3	C10	1.205975
N4	C10	1.365572
N4	C6	1.464116
N4	C5	1.423567
C5	C7	1.396155
C5	C8	1.400595
C6	C9	1.512265
C6	H19	1.091167
C6	H18	1.094024
C7	C13	1.502133
C7	C11	1.393626
C8	C12	1.387239
C8	C14	1.498360
C9	H20	1.099566
C9	H21	1.099078
C10	C16	1.528339
C11	C15	1.381437
C11	H22	1.083420
C12	H23	1.082911
C12	C15	1.386970
C13	H26	1.087493
C13	H24	1.090005
C13	H25	1.092538
C14	H28	1.090158
C14	H29	1.090506
C14	H27	1.089039
C15	H30	1.082205
C16	H32	1.090351
C16	H31	1.089619
C17	H34	1.097602
C17	H35	1.097252
C17	H33	1.088873

Total SCF energy

	Value	Units
Total Energy	-1171.69884393	Eh
Nuclear Repulsion	1424.37919402	Eh
Electronic Energy	-2596.07803794	Eh
One Electron Energy	-4432.34141553	Eh
Two Electron Energy	1836.26337759	Eh
Potential Energy	-2339.57727375	Eh
Kinetic Energy	1167.87842983	Eh
Virial Ratio	2.00327124
Dispersion correction	-0.020418872	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	8.47478	-8.64958	-0.17480
y	-22.07270	19.93183	-2.14087
z	-8.84448	7.91332	-0.93116
μ [Debye]			5.95071

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1171.69884393	Eh
Final Single Point Energy	-1171.7192628
Nuclear Repulsion	1424.37919402	Eh
Dispersion correction	-0.020418872	Eh

Report data

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