dimethachlor_CONF115_gas

Title:	dimethachlor_CONF115_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/368361
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_CONF115_gas
Cl	-0.934655	3.064971	2.013528
O	2.479611	-1.484250	-0.154285
O	0.888024	2.874838	-0.453047
N	0.461824	0.661492	-0.533951
C	-0.417195	-0.434692	-0.306968
C	1.706186	0.464040	-1.282646
C	-1.227767	-0.879883	-1.355145
C	-0.443715	-1.048708	0.949874
C	2.129025	-0.981879	-1.410009
C	0.156954	1.946783	-0.196831
C	-2.061857	-1.970725	-1.135935
C	-1.295782	-2.132992	1.130904
C	-1.207161	-0.199778	-2.692934
C	0.382008	-0.534489	2.089936
C	-2.093944	-2.595971	0.098303
C	-1.185120	2.191566	0.482376
C	2.588692	-2.878045	-0.119302
H	2.499445	1.028966	-0.791356
H	1.607894	0.883974	-2.288937
H	2.984265	-1.012642	-2.101924
H	1.335916	-1.588043	-1.870738
H	-2.696812	-2.324724	-1.938645
H	-1.333006	-2.618944	2.097954
H	-2.047051	-0.522456	-3.305838
H	-1.259827	0.885593	-2.604832
H	-0.297000	-0.426928	-3.252412
H	-0.001228	0.413835	2.471325
H	0.371452	-1.239961	2.919471
H	1.416218	-0.373103	1.795923
H	-2.749842	-3.441463	0.259450
H	-1.777889	2.835381	-0.166769
H	-1.759138	1.295572	0.697349
H	3.377313	-3.252599	-0.784609
H	1.647212	-3.369160	-0.394938
H	2.838811	-3.165412	0.900741

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	1.780448
O2	C9	1.397186
O2	C17	1.398495
O3	C10	1.208882
N4	C6	1.465595
N4	C10	1.363293
N4	C5	1.423311
C5	C7	1.397819
C5	C8	1.399061
C6	C9	1.511852
C6	H18	1.090764
C6	H19	1.094818
C7	C11	1.390574
C7	C13	1.500882
C8	C12	1.390849
C8	C14	1.498660
C9	H20	1.100513
C9	H21	1.099422
C10	C16	1.523943
C11	H22	1.082971
C11	C15	1.383946
C12	H23	1.082922
C12	C15	1.384802
C13	H24	1.088663
C13	H25	1.090214
C13	H26	1.092248
C14	H27	1.091625
C14	H29	1.087235
C14	H28	1.089004
C15	H30	1.082140
C16	H31	1.089616
C16	H32	1.085594
C17	H35	1.088865
C17	H34	1.097066
C17	H33	1.097655

Total SCF energy

	Value	Units
Total Energy	-1171.69961696	Eh
Nuclear Repulsion	1428.53843284	Eh
Electronic Energy	-2600.23804980	Eh
One Electron Energy	-4440.68951811	Eh
Two Electron Energy	1840.45146831	Eh
Potential Energy	-2339.57358454	Eh
Kinetic Energy	1167.87396758	Eh
Virial Ratio	2.00327574
Dispersion correction	-0.020355673	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	5.46658	-5.97468	-0.50810
y	-20.02506	18.00287	-2.02220
z	-10.60174	9.73681	-0.86493
μ [Debye]			5.73769

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1171.69961696	Eh
Final Single Point Energy	-1171.71997263
Nuclear Repulsion	1428.53843284	Eh
Dispersion correction	-0.020355673	Eh

Report data

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