chlorimuron_methyl_CONF74_gas

Title:	chlorimuron_methyl_CONF74_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/427581
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_CONF74_gas
Cl	-3.373311	1.016329	1.942459
S	1.247625	-2.096624	0.612569
O	1.252506	0.863015	1.460297
O	1.293469	-3.435332	0.082329
O	0.945167	-1.859974	2.005195
O	3.020756	1.125858	2.815873
O	0.884613	-1.612077	-2.313188
O	-4.595440	2.314667	-2.723846
N	0.070808	-1.232450	-0.221796
N	-0.955528	-0.336140	-2.118349
N	-2.771645	0.986201	-2.416022
N	-2.129979	0.350621	-0.231172
C	2.787139	-1.297559	0.185658
C	3.258698	-0.155859	0.839681
C	3.575844	-1.956463	-0.746151
C	4.543443	0.288060	0.550341
C	4.839266	-1.474401	-1.047381
C	5.325813	-0.356162	-0.393706
C	2.503713	0.660330	1.839683
C	0.070591	-1.113707	-1.579484
C	0.347305	1.520350	2.354742
C	-1.986359	0.354890	-1.547867
C	-0.043692	2.869972	1.799003
C	-3.784067	1.662368	-1.919349
C	-4.049018	1.724569	-0.543173
C	-3.163029	1.030609	0.238602
C	-4.346423	2.266313	-4.123055
H	3.206708	-2.847037	-1.231675
H	4.927519	1.153544	1.072541
H	-0.619107	-0.719644	0.326977
H	5.443678	-1.986389	-1.783458
H	6.318359	0.014929	-0.610920
H	-0.918215	-0.277597	-3.125160
H	0.792070	1.615146	3.344295
H	-0.519226	0.864635	2.435791
H	-0.797268	3.325387	2.441594
H	0.810118	3.545478	1.752972
H	-0.468354	2.781134	0.799018
H	-4.885202	2.274919	-0.142173
H	-3.370112	2.682673	-4.370967
H	-5.126828	2.868358	-4.579362
H	-4.399601	1.246686	-4.504373

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	1.716843
S2	C13	1.786298
S2	N9	1.681624
S2	O5	1.444608
S2	O4	1.440623
O3	C21	1.432309
O3	C19	1.323077
O6	C19	1.198748
O7	C20	1.203880
O8	C27	1.422017
O8	C24	1.315688
N9	C20	1.362871
N9	H30	1.019855
N10	C20	1.395674
N10	C22	1.365864
N10	H33	1.009202
N11	C22	1.330008
N11	C24	1.314870
N12	C22	1.324511
N12	C26	1.322975
C13	C14	1.397710
C13	C15	1.387256
C14	C19	1.495383
C14	C16	1.389731
C15	C17	1.385409
C15	H28	1.079406
C16	C18	1.385045
C16	H29	1.081328
C17	C18	1.383646
C17	H31	1.081321
C18	H32	1.081683
C21	C23	1.511027
C21	H35	1.089682
C21	H34	1.089044
C23	H36	1.090047
C23	H38	1.090046
C23	H37	1.089687
C24	C25	1.402829
C25	C26	1.370303
C25	H39	1.078374
C27	H40	1.089954
C27	H42	1.089895
C27	H41	1.086143

Total SCF energy

	Value	Units
Total Energy	-2109.55675929	Eh
Nuclear Repulsion	3003.03127689	Eh
Electronic Energy	-5112.58803618	Eh
One Electron Energy	-8867.73923165	Eh
Two Electron Energy	3755.15119547	Eh
Potential Energy	-4212.63717733	Eh
Kinetic Energy	2103.08041803	Eh
Virial Ratio	2.00307945
Dispersion correction	-0.025166643	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	4.77161	-6.15358	-1.38197
y	13.77697	-11.58971	2.18725
z	-9.76106	7.78000	-1.98106
μ [Debye]			8.28273

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2109.55675929	Eh
Final Single Point Energy	-2109.58192594
Nuclear Repulsion	3003.03127689	Eh
Dispersion correction	-0.025166643	Eh

Report data

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