dimethachlor_CONF103_gas

Title:	dimethachlor_CONF103_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/368364
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_CONF103_gas
Cl	-1.126325	3.668332	0.547355
O	2.328818	-1.532954	-1.442661
O	1.382313	2.227305	0.576392
N	0.629535	0.104348	0.412063
C	-0.451411	-0.799823	0.215823
C	1.967047	-0.428876	0.629891
C	-0.954597	-1.040064	-1.064579
C	-0.988479	-1.443060	1.340071
C	2.819772	-0.512720	-0.618571
C	0.461081	1.458973	0.445305
C	-1.998375	-1.952713	-1.201389
C	-2.021791	-2.351437	1.160336
C	-0.445181	-0.344899	-2.293466
C	-0.474455	-1.147208	2.718768
C	-2.523371	-2.609382	-0.105625
C	-0.988631	1.922453	0.315256
C	3.016883	-1.637332	-2.654454
H	1.870672	-1.428180	1.057217
H	2.479310	0.195765	1.361837
H	3.858701	-0.718034	-0.315518
H	2.827539	0.458542	-1.133128
H	-2.398426	-2.149745	-2.188854
H	-2.443028	-2.855062	2.021517
H	-0.098105	-1.072199	-3.027175
H	-1.244369	0.229878	-2.765736
H	0.379284	0.333266	-2.095320
H	-1.125019	-1.583333	3.475370
H	0.525754	-1.553776	2.881166
H	-0.413222	-0.075379	2.913622
H	-3.330388	-3.318649	-0.233964
H	-1.383354	1.679545	-0.670957
H	-1.625217	1.423223	1.046030
H	4.082705	-1.858211	-2.510269
H	2.944593	-0.720896	-3.254658
H	2.574179	-2.455144	-3.221853

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	1.766613
O2	C17	1.397416
O2	C9	1.400371
O3	C10	1.206725
N4	C10	1.365464
N4	C6	1.456268
N4	C5	1.422842
C5	C7	1.396546
C5	C8	1.402187
C6	H19	1.090108
C6	C9	1.514208
C6	H18	1.091102
C7	C13	1.500974
C7	C11	1.393240
C8	C14	1.500851
C8	C12	1.387511
C9	H20	1.101530
C9	H21	1.099172
C10	C16	1.527544
C11	H22	1.083490
C11	C15	1.381135
C12	H23	1.082918
C12	C15	1.385920
C13	H25	1.091837
C13	H26	1.085777
C13	H24	1.089842
C14	H29	1.091116
C14	H27	1.088984
C14	H28	1.091828
C15	H30	1.082038
C16	H32	1.090185
C16	H31	1.089691
C17	H33	1.097977
C17	H34	1.097873
C17	H35	1.089378

Total SCF energy

	Value	Units
Total Energy	-1171.70223906	Eh
Nuclear Repulsion	1405.60915133	Eh
Electronic Energy	-2577.31139039	Eh
One Electron Energy	-4394.93771755	Eh
Two Electron Energy	1817.62632716	Eh
Potential Energy	-2339.57620996	Eh
Kinetic Energy	1167.87397090	Eh
Virial Ratio	2.00327798
Dispersion correction	-0.019000756	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	8.29703	-8.45370	-0.15668
y	-19.19821	17.46135	-1.73686
z	-6.46042	6.04561	-0.41481
μ [Debye]			4.55634

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1171.70223906	Eh
Final Single Point Energy	-1171.72123982
Nuclear Repulsion	1405.60915133	Eh
Dispersion correction	-0.019000756	Eh

Report data

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