chlorimuron_methyl_CONF15_gas

Title:	chlorimuron_methyl_CONF15_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/427624
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_CONF15_gas
Cl	-5.964152	-0.955234	-1.891224
S	1.499889	-0.600493	1.830513
O	2.951902	2.331818	-0.660989
O	1.724589	-1.565517	2.874927
O	1.521496	0.820625	2.107071
O	0.962456	1.313397	-0.761384
O	0.275770	-3.058530	0.647646
O	-3.018966	2.314056	0.482991
N	-0.003815	-0.854994	1.151678
N	-1.647096	-2.060315	0.027062
N	-2.310363	0.156312	0.276226
N	-3.653542	-1.438817	-0.832244
C	2.647901	-0.941295	0.512798
C	2.934997	0.014227	-0.461499
C	3.328159	-2.147234	0.553520
C	3.934261	-0.259747	-1.386155
C	4.301496	-2.416318	-0.395874
C	4.607105	-1.471791	-1.360146
C	2.154542	1.279195	-0.618352
C	-0.391612	-2.056786	0.625490
C	2.341870	3.615927	-0.835737
C	-2.565933	-1.064010	-0.177840
C	3.443303	4.647481	-0.861646
C	-3.220116	1.088223	0.053363
C	-4.408115	0.813489	-0.628172
C	-4.544969	-0.492913	-1.040733
C	-1.802957	2.611748	1.164343
H	3.099595	-2.869338	1.323190
H	4.181598	0.474211	-2.141108
H	-0.583332	-0.032888	0.967613
H	4.825053	-3.361991	-0.371276
H	5.374533	-1.673241	-2.095334
H	-1.911664	-2.957198	-0.353434
H	1.649676	3.801312	-0.011466
H	1.764015	3.629374	-1.762580
H	3.009200	5.639626	-0.982484
H	4.015429	4.642930	0.065218
H	4.129944	4.480610	-1.690984
H	-5.152708	1.571587	-0.811803
H	-0.935306	2.447543	0.526021
H	-1.695825	2.020788	2.074484
H	-1.868916	3.663470	1.427905

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	1.717893
S2	C13	1.780576
S2	N9	1.669345
S2	O5	1.447939
S2	O4	1.439640
O3	C21	1.432345
O3	C19	1.321218
O6	C19	1.201123
O7	C20	1.203902
O8	C27	1.425321
O8	C24	1.314423
N9	C20	1.368051
N9	H30	1.022535
N10	C20	1.390816
N10	C22	1.370719
N10	H33	1.009541
N11	C22	1.326905
N11	C24	1.321278
N12	C22	1.323487
N12	C26	1.316375
C13	C14	1.394525
C13	C15	1.385171
C14	C19	1.494609
C14	C16	1.388733
C15	C17	1.386052
C15	H28	1.079846
C16	C18	1.386523
C16	H29	1.081584
C17	C18	1.383961
C17	H31	1.081210
C18	H32	1.081679
C21	C23	1.509281
C21	H35	1.092307
C21	H34	1.092210
C23	H36	1.089678
C23	H38	1.089552
C23	H37	1.089232
C24	C25	1.396893
C25	C26	1.376816
C25	H39	1.078356
C27	H41	1.090444
C27	H40	1.089604
C27	H42	1.086248

Total SCF energy

	Value	Units
Total Energy	-2109.56150734	Eh
Nuclear Repulsion	2962.67878965	Eh
Electronic Energy	-5072.24029699	Eh
One Electron Energy	-8787.27872087	Eh
Two Electron Energy	3715.03842388	Eh
Potential Energy	-4212.63881030	Eh
Kinetic Energy	2103.07730296	Eh
Virial Ratio	2.00308320
Dispersion correction	-0.023890142	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	27.45999	-26.83247	0.62752
y	21.98541	-20.36939	1.61602
z	-1.44832	0.02709	-1.42123
μ [Debye]			5.69794

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2109.56150734	Eh
Final Single Point Energy	-2109.58539748
Nuclear Repulsion	2962.67878965	Eh
Dispersion correction	-0.023890142	Eh

Report data

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