chlorimuron_methyl_CONF28_gas

Title:	chlorimuron_methyl_CONF28_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/427611
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_CONF28_gas
Cl	-6.050083	-1.071001	-1.640545
S	1.515030	-0.634106	1.845539
O	2.765451	2.325861	-0.803945
O	1.804797	-1.602056	2.871482
O	1.516347	0.784646	2.133813
O	0.809097	1.248300	-0.699089
O	0.299239	-3.107703	0.675149
O	-3.102114	2.198815	0.729097
N	-0.008206	-0.919261	1.228039
N	-1.662814	-2.137078	0.136169
N	-2.361081	0.059716	0.454572
N	-3.703573	-1.534956	-0.654614
C	2.618665	-0.940192	0.480765
C	2.839815	0.018494	-0.508802
C	3.339988	-2.122484	0.501961
C	3.815175	-0.228996	-1.466074
C	4.288516	-2.365552	-0.479312
C	4.529296	-1.417411	-1.457715
C	2.009338	1.252303	-0.652458
C	-0.387705	-2.119275	0.692515
C	2.099859	3.578268	-1.004160
C	-2.605928	-1.154787	-0.020586
C	3.158889	4.638976	-1.180872
C	-3.292791	0.979227	0.277492
C	-4.494269	0.697247	-0.376929
C	-4.617757	-0.601617	-0.816391
C	-1.872847	2.504703	1.382355
H	3.163027	-2.847483	1.282470
H	4.011112	0.506996	-2.233751
H	-0.613010	-0.108398	1.077758
H	4.843215	-3.293592	-0.467740
H	5.276701	-1.597517	-2.218560
H	-1.921335	-3.031431	-0.254247
H	1.467918	3.793714	-0.139678
H	1.450383	3.516811	-1.880334
H	2.681587	5.607867	-1.325306
H	3.802716	4.710041	-0.305170
H	3.782877	4.441802	-2.052011
H	-5.257753	1.444779	-0.522193
H	-1.947847	3.550903	1.664904
H	-1.020070	2.364161	0.718844
H	-1.732304	1.901112	2.279513

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	1.717879
S2	C13	1.781658
S2	N9	1.668193
S2	O5	1.447743
S2	O4	1.439948
O3	C21	1.432348
O3	C19	1.321810
O6	C19	1.201153
O7	C20	1.203820
O8	C27	1.425276
O8	C24	1.314420
N9	C20	1.367786
N9	H30	1.022678
N10	C20	1.391309
N10	C22	1.370741
N10	H33	1.009517
N11	C22	1.326930
N11	C24	1.320962
N12	C22	1.323384
N12	C26	1.316444
C13	C14	1.395431
C13	C15	1.385125
C14	C19	1.494193
C14	C16	1.388866
C15	C17	1.386248
C15	H28	1.079876
C16	C18	1.386495
C16	H29	1.081390
C17	C18	1.383553
C17	H31	1.081241
C18	H32	1.081637
C21	C23	1.509262
C21	H35	1.092372
C21	H34	1.092289
C23	H36	1.089692
C23	H38	1.089551
C23	H37	1.089228
C24	C25	1.396900
C25	C26	1.376744
C25	H39	1.078338
C27	H42	1.090398
C27	H41	1.089600
C27	H40	1.086275

Total SCF energy

	Value	Units
Total Energy	-2109.56155435	Eh
Nuclear Repulsion	2963.89752496	Eh
Electronic Energy	-5073.45907931	Eh
One Electron Energy	-8789.73869796	Eh
Two Electron Energy	3716.27961865	Eh
Potential Energy	-4212.64056100	Eh
Kinetic Energy	2103.07900665	Eh
Virial Ratio	2.00308241
Dispersion correction	-0.023871580	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	26.61901	-26.08107	0.53794
y	22.30901	-20.67072	1.63829
z	-2.98358	1.50036	-1.48322
μ [Debye]			5.78129

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2109.56155435	Eh
Final Single Point Energy	-2109.58542593
Nuclear Repulsion	2963.89752496	Eh
Dispersion correction	-0.023871580	Eh

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