chlorimuron_methyl_CONF33_gas

Title:	chlorimuron_methyl_CONF33_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/427608
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_CONF33_gas
Cl	-2.335892	2.804316	-1.261937
S	1.797611	-0.963482	-1.420134
O	2.801035	2.206821	0.855509
O	1.998915	0.400450	-1.860567
O	2.116642	-2.082076	-2.268705
O	0.808511	1.182533	0.902796
O	0.187264	-3.101005	-0.102490
O	-5.571622	0.099036	1.424822
N	0.176926	-1.014588	-1.014534
N	-1.680017	-1.859161	0.111580
N	-3.627307	-0.884670	0.761233
N	-2.069495	0.341186	-0.521035
C	2.660558	-1.177322	0.122299
C	2.791628	-0.117430	1.018405
C	3.304519	-2.383653	0.340302
C	3.602709	-0.286261	2.131896
C	4.089242	-2.544486	1.471462
C	4.242946	-1.495121	2.360979
C	2.008807	1.151932	0.892092
C	-0.374741	-2.061328	-0.332572
C	2.187617	3.498104	0.728662
C	-2.478040	-0.747198	0.107969
C	1.757344	3.789940	-0.692596
C	-4.417693	0.166778	0.792800
C	-4.086070	1.383250	0.180321
C	-2.874864	1.385411	-0.463215
C	-5.920254	-1.120620	2.064915
H	3.196144	-3.188703	-0.371525
H	3.728527	0.529225	2.831491
H	-0.334639	-0.127824	-1.047297
H	4.586420	-3.488363	1.647770
H	4.865695	-1.612132	3.237694
H	-2.058084	-2.648511	0.613358
H	2.961689	4.194182	1.049290
H	1.346496	3.582925	1.419453
H	2.582993	3.655086	-1.389746
H	0.933987	3.153267	-1.008545
H	1.425504	4.826720	-0.757601
H	-4.736441	2.242534	0.218227
H	-5.194303	-1.393893	2.830615
H	-6.000121	-1.940489	1.351024
H	-6.887808	-0.942892	2.525708

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	1.715150
S2	C13	1.780310
S2	N9	1.671449
S2	O4	1.447348
S2	O5	1.439828
O3	C21	1.435195
O3	C19	1.319755
O6	C19	1.200734
O7	C20	1.204041
O8	C27	1.420853
O8	C24	1.317419
N9	C20	1.365677
N9	H30	1.024267
N10	C20	1.393516
N10	C22	1.368691
N10	H33	1.008855
N11	C22	1.329085
N11	C24	1.315770
N12	C22	1.321792
N12	C26	1.319988
C13	C14	1.394115
C13	C15	1.384719
C14	C19	1.496678
C14	C16	1.387883
C15	C17	1.386067
C15	H28	1.080069
C16	C18	1.386984
C16	H29	1.081795
C17	C18	1.384208
C17	H31	1.081284
C18	H32	1.081729
C21	C23	1.513366
C21	H35	1.091729
C21	H34	1.089272
C23	H38	1.090530
C23	H36	1.088990
C23	H37	1.087701
C24	C25	1.401752
C25	C26	1.371555
C25	H39	1.078327
C27	H41	1.090048
C27	H40	1.089945
C27	H42	1.086314

Total SCF energy

	Value	Units
Total Energy	-2109.55901020	Eh
Nuclear Repulsion	3001.77258573	Eh
Electronic Energy	-5111.33159593	Eh
One Electron Energy	-8866.22087883	Eh
Two Electron Energy	3754.88928290	Eh
Potential Energy	-4212.64828551	Eh
Kinetic Energy	2103.08927531	Eh
Virial Ratio	2.00307630
Dispersion correction	-0.024279441	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	3.78254	-5.02381	-1.24127
y	2.63939	-1.97050	0.66890
z	13.25802	-11.03469	2.22333
μ [Debye]			6.69191

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2109.5590102	Eh
Final Single Point Energy	-2109.58328964
Nuclear Repulsion	3001.77258573	Eh
Dispersion correction	-0.024279441	Eh

Report data

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