chlorimuron_methyl_CONF62_gas

Title:	chlorimuron_methyl_CONF62_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/427590
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_CONF62_gas
Cl	-3.029138	1.292364	1.950187
S	1.277962	-2.117022	0.889058
O	2.479860	1.520045	2.180783
O	1.479428	-3.530797	0.706502
O	1.085303	-1.546123	2.203968
O	0.784709	1.135939	0.767076
O	0.567413	-2.458544	-1.987136
O	-4.750841	1.647662	-2.732407
N	-0.076656	-1.632025	0.035753
N	-1.292880	-1.192701	-1.904264
N	-3.026150	0.218257	-2.318377
N	-2.187849	-0.003945	-0.122433
C	2.628525	-1.259646	0.107204
C	2.879324	0.082350	0.390592
C	3.489048	-1.996436	-0.689042
C	4.026630	0.667121	-0.126956
C	4.615955	-1.389066	-1.221038
C	4.886648	-0.062229	-0.934439
C	1.911798	0.947483	1.134860
C	-0.195471	-1.816111	-1.312441
C	1.665564	2.381479	2.987051
C	-2.198761	-0.292406	-1.412107
C	1.563640	3.778021	2.412768
C	-3.899820	1.102514	-1.886741
C	-3.969998	1.508043	-0.546736
C	-3.062667	0.898091	0.282107
C	-4.691928	1.254950	-4.096660
H	3.280599	-3.037519	-0.887265
H	4.245760	1.703307	0.093488
H	-0.696536	-0.957721	0.495033
H	5.284720	-1.959823	-1.850445
H	5.772309	0.411127	-1.336545
H	-1.355003	-1.353822	-2.898304
H	2.164338	2.396473	3.954933
H	0.677482	1.938650	3.120546
H	1.028233	3.787266	1.465000
H	1.016606	4.415015	3.108583
H	2.548956	4.220046	2.264914
H	-4.683123	2.240981	-0.204542
H	-4.881579	0.188186	-4.216254
H	-3.724365	1.489431	-4.540661
H	-5.470757	1.822405	-4.598208

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	1.714371
S2	C13	1.780564
S2	N9	1.672824
S2	O5	1.446386
S2	O4	1.439679
O3	C21	1.433602
O3	C19	1.320786
O6	C19	1.200463
O7	C20	1.204129
O8	C27	1.420873
O8	C24	1.317791
N9	C20	1.365881
N9	H30	1.024634
N10	C20	1.393987
N10	C22	1.368711
N10	H33	1.008928
N11	C22	1.329163
N11	C24	1.315872
N12	C22	1.321585
N12	C26	1.320086
C13	C14	1.394332
C13	C15	1.384690
C14	C19	1.496161
C14	C16	1.387849
C15	C17	1.386304
C15	H28	1.080091
C16	C18	1.386943
C16	H29	1.081802
C17	C18	1.384164
C17	H31	1.081279
C18	H32	1.081735
C21	C23	1.513446
C21	H35	1.090974
C21	H34	1.088943
C23	H37	1.090489
C23	H38	1.089997
C23	H36	1.088582
C24	C25	1.401782
C25	C26	1.371959
C25	H39	1.078352
C27	H41	1.090090
C27	H40	1.090071
C27	H42	1.086338

Total SCF energy

	Value	Units
Total Energy	-2109.55895872	Eh
Nuclear Repulsion	2985.84919499	Eh
Electronic Energy	-5095.40815371	Eh
One Electron Energy	-8834.35439919	Eh
Two Electron Energy	3738.94624548	Eh
Potential Energy	-4212.64642673	Eh
Kinetic Energy	2103.08746801	Eh
Virial Ratio	2.00307714
Dispersion correction	-0.023353749	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	9.24740	-9.71418	-0.46677
y	15.21425	-12.86187	2.35238
z	-8.01158	6.63820	-1.37337
μ [Debye]			7.02462

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2109.55895872	Eh
Final Single Point Energy	-2109.58231247
Nuclear Repulsion	2985.84919499	Eh
Dispersion correction	-0.023353749	Eh

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