dimethachlor_CONF74_gas

Title:	dimethachlor_CONF74_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/368337
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_CONF74_gas
Cl	-1.314380	3.674547	0.806964
O	2.132587	-1.329727	-1.788499
O	1.285013	2.473084	0.415460
N	0.710024	0.288087	0.338802
C	-0.302002	-0.707437	0.247557
C	2.099869	-0.139727	0.370477
C	-0.948597	-0.954023	-0.967086
C	-0.618205	-1.441603	1.400261
C	2.731608	-0.341000	-0.998926
C	0.429068	1.623584	0.409421
C	-1.902573	-1.968051	-1.010934
C	-1.567661	-2.450292	1.310862
C	-0.682684	-0.170972	-2.219912
C	0.035851	-1.143617	2.718416
C	-2.204542	-2.717422	0.109826
C	-1.059561	1.952718	0.504636
C	2.261790	-2.635821	-1.301731
H	2.161944	-1.059846	0.954747
H	2.682428	0.610774	0.904896
H	3.800260	-0.558323	-0.842770
H	2.671544	0.590285	-1.564886
H	-2.410712	-2.169798	-1.946284
H	-1.818682	-3.023572	2.194657
H	-0.334385	-0.827784	-3.015620
H	-1.600239	0.305828	-2.569960
H	0.069241	0.602900	-2.098271
H	-0.530409	-1.584189	3.537462
H	1.047964	-1.549078	2.776253
H	0.114892	-0.073019	2.907247
H	-2.945156	-3.504238	0.052643
H	-1.573843	1.692574	-0.419999
H	-1.533827	1.385331	1.305676
H	3.301396	-2.879719	-1.045687
H	1.939267	-3.313443	-2.091257
H	1.637232	-2.830680	-0.422099

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	1.766644
O2	C9	1.399940
O2	C17	1.399828
O3	C10	1.205955
N4	C10	1.366556
N4	C6	1.454544
N4	C5	1.422530
C5	C7	1.397944
C5	C8	1.402751
C6	C9	1.521470
C6	H19	1.090060
C6	H18	1.091716
C7	C13	1.501150
C7	C11	1.392927
C8	C14	1.501372
C8	C12	1.388133
C9	H21	1.091426
C9	H20	1.101649
C10	C16	1.527551
C11	C15	1.381610
C11	H22	1.083414
C12	H23	1.082938
C12	C15	1.385447
C13	H24	1.088974
C13	H25	1.091686
C13	H26	1.085848
C14	H28	1.091841
C14	H29	1.089993
C14	H27	1.088848
C15	H30	1.082062
C16	H32	1.090193
C16	H31	1.089546
C17	H33	1.098101
C17	H34	1.089286
C17	H35	1.096264

Total SCF energy

	Value	Units
Total Energy	-1171.69984920	Eh
Nuclear Repulsion	1420.86903034	Eh
Electronic Energy	-2592.56887955	Eh
One Electron Energy	-4425.28292074	Eh
Two Electron Energy	1832.71404120	Eh
Potential Energy	-2339.58284303	Eh
Kinetic Energy	1167.88299382	Eh
Virial Ratio	2.00326818
Dispersion correction	-0.020200648	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	7.84055	-8.03334	-0.19279
y	-22.03757	19.92486	-2.11271
z	-3.42726	3.55862	0.13136
μ [Debye]			5.40272

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1171.6998492	Eh
Final Single Point Energy	-1171.72004985
Nuclear Repulsion	1420.86903034	Eh
Dispersion correction	-0.020200648	Eh

Report data

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