chlorimuron_methyl_CONF30_gas

Title:	chlorimuron_methyl_CONF30_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/427609
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_CONF30_gas
Cl	-6.319320	-0.948298	0.869819
S	1.684601	-0.662300	-1.492008
O	3.021894	2.351314	0.847334
O	1.756988	0.748532	-1.811521
O	1.981957	-1.666481	-2.479685
O	0.997555	1.404979	0.981879
O	0.288077	-3.074138	-0.404837
O	-2.928975	2.337427	-0.775073
N	0.122351	-0.867220	-0.942209
N	-1.695744	-2.050044	-0.097358
N	-2.283671	0.174471	-0.449055
N	-3.836466	-1.428204	0.324514
C	2.703085	-0.971473	-0.066993
C	2.935423	0.027621	0.876532
C	3.340418	-2.198594	0.017018
C	3.838050	-0.222795	1.900980
C	4.215941	-2.442456	1.063374
C	4.467698	-1.454280	1.999528
C	2.191952	1.325010	0.884478
C	-0.360629	-2.063455	-0.485992
C	2.449773	3.664116	0.838615
C	-2.633953	-1.050904	-0.079052
C	3.582447	4.656919	0.741267
C	-3.219387	1.107007	-0.415997
C	-4.526503	0.829100	-0.009084
C	-4.750423	-0.481124	0.349670
C	-1.594058	2.641115	-1.171218
H	3.155502	-2.955222	-0.731010
H	4.044450	0.545347	2.634182
H	-0.462247	-0.033736	-0.848421
H	4.707077	-3.402878	1.136782
H	5.160700	-1.636851	2.809759
H	-2.033804	-2.946648	0.220508
H	1.862155	3.818808	1.746565
H	1.773157	3.756603	-0.013919
H	3.179078	5.669123	0.726419
H	4.258817	4.580060	1.592077
H	4.159410	4.512526	-0.171356
H	-5.292006	1.588062	0.019339
H	-1.604586	3.694356	-1.437840
H	-1.285970	2.056172	-2.038799
H	-0.886768	2.475098	-0.359034

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	1.717628
S2	C13	1.778641
S2	N9	1.668801
S2	O4	1.448370
S2	O5	1.439551
O3	C21	1.432078
O3	C19	1.320410
O6	C19	1.201027
O7	C20	1.203697
O8	C27	1.425188
O8	C24	1.314233
N9	C20	1.368350
N9	H30	1.022373
N10	C20	1.390593
N10	C22	1.370712
N10	H33	1.009565
N11	C22	1.327081
N11	C24	1.321469
N12	C22	1.323351
N12	C26	1.316401
C13	C14	1.393703
C13	C15	1.385308
C14	C19	1.495336
C14	C16	1.388142
C15	C17	1.385955
C15	H28	1.079919
C16	C18	1.386623
C16	H29	1.081771
C17	C18	1.384290
C17	H31	1.081209
C18	H32	1.081692
C21	C23	1.509333
C21	H34	1.092519
C21	H35	1.092327
C23	H36	1.089717
C23	H37	1.089615
C23	H38	1.089319
C24	C25	1.396912
C25	C26	1.376783
C25	H39	1.078344
C27	H41	1.090767
C27	H42	1.089708
C27	H40	1.086515

Total SCF energy

	Value	Units
Total Energy	-2109.56152450	Eh
Nuclear Repulsion	2954.43276671	Eh
Electronic Energy	-5063.99429122	Eh
One Electron Energy	-8770.75010771	Eh
Two Electron Energy	3706.75581650	Eh
Potential Energy	-4212.63922763	Eh
Kinetic Energy	2103.07770313	Eh
Virial Ratio	2.00308302
Dispersion correction	-0.023800233	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	28.63604	-28.10623	0.52981
y	22.21336	-20.56422	1.64914
z	4.04736	-2.68634	1.36102
μ [Debye]			5.59931

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2109.5615245	Eh
Final Single Point Energy	-2109.58532473
Nuclear Repulsion	2954.43276671	Eh
Dispersion correction	-0.023800233	Eh

Report data

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