chlorimuron_methyl_CONF3_gas

Title:	chlorimuron_methyl_CONF3_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/427610
Program:	Orca 4.2.1 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C15H15ClN4O6S
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

42
chlorimuron_methyl_CONF3_gas
Cl	-6.141735	-1.127958	-1.317082
S	1.585014	-0.417657	1.776914
O	3.038313	2.158519	-1.117099
O	1.827408	-1.258380	2.920213
O	1.637518	1.025186	1.887367
O	1.015958	1.201224	-0.977784
O	0.275589	-2.978928	0.959454
O	-2.980844	2.384665	0.314830
N	0.056606	-0.722323	1.179019
N	-1.669051	-2.032310	0.327502
N	-2.297147	0.208804	0.332060
N	-3.743376	-1.499678	-0.421469
C	2.685814	-0.935370	0.475711
C	2.967501	-0.109503	-0.612773
C	3.339344	-2.145566	0.641996
C	3.933409	-0.518013	-1.523242
C	4.278335	-2.551184	-0.293241
C	4.578204	-1.735939	-1.370499
C	2.213004	1.149215	-0.895184
C	-0.378470	-1.975167	0.842973
C	2.470978	3.447134	-1.383398
C	-2.598808	-1.057687	0.074656
C	2.149143	4.180988	-0.099739
C	-3.223166	1.115242	0.074082
C	-4.471543	0.770004	-0.448933
C	-4.648532	-0.577091	-0.671313
C	-1.701198	2.755523	0.819273
H	3.117658	-2.765423	1.497932
H	4.176191	0.114378	-2.366278
H	-0.520252	0.081141	0.920942
H	4.780236	-3.500820	-0.169532
H	5.319006	-2.043134	-2.096318
H	-1.969938	-2.967077	0.093116
H	1.588199	3.348989	-2.016863
H	3.237201	3.975352	-1.949527
H	3.037149	4.302413	0.518990
H	1.764920	5.173726	-0.335934
H	1.398157	3.656829	0.488965
H	-5.228728	1.508168	-0.660259
H	-0.905757	2.497490	0.120335
H	-1.495392	2.289398	1.783708
H	-1.740824	3.833789	0.945750

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	C26	1.717593
S2	C13	1.781268
S2	N9	1.669231
S2	O5	1.448017
S2	O4	1.439688
O3	C21	1.432939
O3	C19	1.322526
O6	C19	1.201019
O7	C20	1.203701
O8	C27	1.424602
O8	C24	1.314578
N9	C20	1.368151
N9	H30	1.022215
N10	C20	1.390890
N10	C22	1.370500
N10	H33	1.009584
N11	C22	1.327123
N11	C24	1.321247
N12	C22	1.323455
N12	C26	1.316395
C13	C14	1.395063
C13	C15	1.385398
C14	C19	1.494454
C14	C16	1.388817
C15	C17	1.385965
C15	H28	1.079812
C16	C18	1.386519
C16	H29	1.081467
C17	C18	1.383846
C17	H31	1.081211
C18	H32	1.081651
C21	C23	1.513242
C21	H34	1.090967
C21	H35	1.089318
C23	H37	1.090387
C23	H36	1.089093
C23	H38	1.088713
C24	C25	1.396846
C25	C26	1.376751
C25	H39	1.078366
C27	H41	1.090763
C27	H40	1.089872
C27	H42	1.086381

Total SCF energy

	Value	Units
Total Energy	-2109.56114954	Eh
Nuclear Repulsion	2978.80306521	Eh
Electronic Energy	-5088.36421475	Eh
One Electron Energy	-8819.51123500	Eh
Two Electron Energy	3731.14702025	Eh
Potential Energy	-4212.63767136	Eh
Kinetic Energy	2103.07652182	Eh
Virial Ratio	2.00308340
Dispersion correction	-0.024855230	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	25.03204	-24.49981	0.53223
y	20.70842	-19.33037	1.37804
z	-2.42159	0.86697	-1.55462
μ [Debye]			5.45102

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2109.56114954	Eh
Final Single Point Energy	-2109.58600477
Nuclear Repulsion	2978.80306521	Eh
Dispersion correction	-0.024855230	Eh

Report data

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