chlorimuron_methyl_CONF64_gas

Title:	chlorimuron_methyl_CONF64_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/427589
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_CONF64_gas
Cl	-6.275682	-0.509960	0.604033
S	1.805757	-0.585342	-1.382458
O	1.685579	1.394315	1.150665
O	1.936706	0.824541	-1.689554
O	1.904571	-1.584147	-2.416821
O	3.717681	2.297006	0.871602
O	0.342976	-2.868016	-0.050628
O	-2.794786	2.380009	-1.526074
N	0.292854	-0.678446	-0.669743
N	-1.611054	-1.754040	0.125886
N	-2.170955	0.354099	-0.687233
N	-3.769828	-1.072748	0.303694
C	2.962332	-1.016597	-0.103751
C	3.469638	-0.061441	0.775955
C	3.461148	-2.310832	-0.119846
C	4.506796	-0.428017	1.624013
C	4.467418	-2.667931	0.762004
C	4.995065	-1.724462	1.627221
C	2.987142	1.348935	0.898409
C	-0.260337	-1.839138	-0.207979
C	1.094631	2.687080	1.302469
C	-2.544655	-0.777497	-0.099061
C	-0.294314	2.498001	1.863959
C	-3.108950	1.256562	-0.917644
C	-4.436443	1.057819	-0.535855
C	-4.681581	-0.149157	0.082060
C	-1.461353	2.561796	-1.989854
H	3.070974	-3.033358	-0.820857
H	4.929816	0.311499	2.290332
H	-0.309783	0.137156	-0.785235
H	4.847867	-3.679988	0.756688
H	5.795713	-1.993123	2.303096
H	-1.981666	-2.598740	0.536842
H	1.073134	3.184996	0.329122
H	1.702082	3.303569	1.967602
H	-0.909127	1.865486	1.224473
H	-0.264347	2.046428	2.855205
H	-0.787985	3.465614	1.952654
H	-5.203105	1.793890	-0.718551
H	-1.163065	1.777642	-2.686206
H	-0.746165	2.592889	-1.167246
H	-1.457036	3.519435	-2.501895

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	1.715748
S2	C13	1.777284
S2	N9	1.674965
S2	O4	1.448870
S2	O5	1.441278
O3	C21	1.429512
O3	C19	1.326559
O6	C19	1.197182
O7	C20	1.203053
O8	C27	1.423440
O8	C24	1.315682
N9	C20	1.366182
N9	H30	1.020645
N10	C20	1.393967
N10	C22	1.369616
N10	H33	1.009830
N11	C22	1.328950
N11	C24	1.321879
N12	C22	1.323040
N12	C26	1.316600
C13	C14	1.394118
C13	C15	1.387127
C14	C19	1.495646
C14	C16	1.388984
C15	C17	1.384832
C15	H28	1.079674
C16	C18	1.385347
C16	H29	1.081578
C17	C18	1.384610
C17	H31	1.081216
C18	H32	1.081676
C21	C23	1.510030
C21	H34	1.093520
C21	H35	1.091539
C23	H38	1.089887
C23	H37	1.089672
C23	H36	1.089501
C24	C25	1.395528
C25	C26	1.377934
C25	H39	1.078401
C27	H41	1.090479
C27	H40	1.090312
C27	H42	1.085945

Total SCF energy

	Value	Units
Total Energy	-2109.55661958	Eh
Nuclear Repulsion	2994.51372290	Eh
Electronic Energy	-5104.07034248	Eh
One Electron Energy	-8850.05224586	Eh
Two Electron Energy	3745.98190339	Eh
Potential Energy	-4212.63961811	Eh
Kinetic Energy	2103.08299853	Eh
Virial Ratio	2.00307816
Dispersion correction	-0.025950392	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	16.95845	-17.84202	-0.88357
y	13.36597	-12.67957	0.68639
z	5.26834	-4.21222	1.05612
μ [Debye]			3.91075

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2109.55661958	Eh
Final Single Point Energy	-2109.58256997
Nuclear Repulsion	2994.5137229	Eh
Dispersion correction	-0.025950392	Eh

Report data

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