chlorimuron_methyl_CONF25_gas

Title:	chlorimuron_methyl_CONF25_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/427614
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_CONF25_gas
Cl	-6.279747	-1.141540	0.594560
S	1.758062	-0.659898	-1.592084
O	2.601737	2.335445	1.186830
O	1.798566	0.755454	-1.893207
O	2.199607	-1.638083	-2.552204
O	0.687097	1.249045	0.795205
O	0.385632	-3.131825	-0.602776
O	-2.991610	2.154956	-1.226761
N	0.160660	-0.946405	-1.206241
N	-1.642021	-2.169970	-0.390285
N	-2.290581	0.022807	-0.823120
N	-3.793534	-1.584534	0.033686
C	2.649424	-0.946186	-0.076045
C	2.726551	0.026118	0.922228
C	3.365665	-2.127606	0.022522
C	3.555896	-0.206566	2.011758
C	4.164104	-2.355972	1.132495
C	4.263800	-1.393798	2.121632
C	1.880726	1.257655	0.929876
C	-0.294110	-2.147068	-0.734186
C	1.908293	3.585082	1.281558
C	-2.605295	-1.194743	-0.399289
C	2.923262	4.650361	1.617536
C	-3.247136	0.933837	-0.813057
C	-4.541749	0.641593	-0.377149
C	-4.729497	-0.658659	0.034800
C	-1.671481	2.471837	-1.660121
H	3.302381	-2.863442	-0.765272
H	3.640933	0.540072	2.789425
H	-0.460741	-0.136297	-1.149195
H	4.713948	-3.283449	1.213282
H	4.895699	-1.561515	2.983335
H	-1.956780	-3.066106	-0.048138
H	1.132896	3.521477	2.048359
H	1.415303	3.797620	0.330305
H	3.412455	4.452104	2.570800
H	3.689363	4.730394	0.847361
H	2.423584	5.615725	1.694433
H	-5.324930	1.382785	-0.367991
H	-0.945385	2.350237	-0.856774
H	-1.709383	3.514104	-1.964021
H	-1.368241	1.861935	-2.511877

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	1.717492
S2	C13	1.781814
S2	N9	1.668129
S2	O4	1.447597
S2	O5	1.440013
O3	C21	1.432282
O3	C19	1.321936
O6	C19	1.201233
O7	C20	1.203771
O8	C27	1.425116
O8	C24	1.314373
N9	C20	1.367934
N9	H30	1.022579
N10	C20	1.391279
N10	C22	1.370783
N10	H33	1.009553
N11	C22	1.327067
N11	C24	1.321013
N12	C22	1.323373
N12	C26	1.316538
C13	C14	1.395662
C13	C15	1.385088
C14	C19	1.494042
C14	C16	1.388895
C15	C17	1.386252
C15	H28	1.079851
C16	C18	1.386622
C16	H29	1.081418
C17	C18	1.383514
C17	H31	1.081235
C18	H32	1.081646
C21	C23	1.509259
C21	H34	1.092369
C21	H35	1.092288
C23	H38	1.089733
C23	H36	1.089646
C23	H37	1.089259
C24	C25	1.396941
C25	C26	1.376810
C25	H39	1.078342
C27	H42	1.090607
C27	H40	1.089664
C27	H41	1.086330

Total SCF energy

	Value	Units
Total Energy	-2109.56160930	Eh
Nuclear Repulsion	2960.91674135	Eh
Electronic Energy	-5070.47835065	Eh
One Electron Energy	-8783.78107472	Eh
Two Electron Energy	3713.30272406	Eh
Potential Energy	-4212.63871197	Eh
Kinetic Energy	2103.07710267	Eh
Virial Ratio	2.00308334
Dispersion correction	-0.023800847	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	25.95554	-25.64699	0.30855
y	22.60215	-20.94509	1.65706
z	7.19983	-5.65318	1.54665
μ [Debye]			5.81465

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2109.5616093	Eh
Final Single Point Energy	-2109.58541015
Nuclear Repulsion	2960.91674135	Eh
Dispersion correction	-0.023800847	Eh

Report data

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