chlorimuron_methyl_CONF49_gas

Title:	chlorimuron_methyl_CONF49_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/427598
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_CONF49_gas
Cl	-2.317402	2.665702	-1.541297
S	1.774099	-1.144331	-1.518747
O	2.781178	2.217361	0.521000
O	1.981907	0.175921	-2.071761
O	2.105345	-2.330979	-2.263806
O	0.780086	1.211031	0.547018
O	0.144188	-3.196698	-0.092639
O	-5.594471	0.114547	1.245851
N	0.147918	-1.167241	-1.128149
N	-1.722103	-1.942039	0.027987
N	-3.660729	-0.919578	0.629399
N	-2.087944	0.230816	-0.703753
C	2.614455	-1.224793	0.049646
C	2.743789	-0.089872	0.849335
C	3.241544	-2.412532	0.386300
C	3.534881	-0.165793	1.987333
C	4.005926	-2.478678	1.540956
C	4.157268	-1.355387	2.335330
C	1.978898	1.170804	0.597561
C	-0.412088	-2.171125	-0.390323
C	2.177391	3.498024	0.294595
C	-2.509397	-0.823761	-0.027901
C	1.646474	4.116865	1.569741
C	-4.438249	0.141842	0.614055
C	-4.090357	1.327497	-0.047691
C	-2.878388	1.288061	-0.689530
C	-5.961538	-1.075259	1.930037
H	3.136293	-3.276835	-0.252732
H	3.658158	0.708274	2.612676
H	-0.359222	-0.280623	-1.211183
H	4.489011	-3.407835	1.810091
H	4.763549	-1.399955	3.230098
H	-2.107035	-2.702723	0.567594
H	1.390349	3.408540	-0.455543
H	2.979116	4.103853	-0.124725
H	1.283970	5.123458	1.358280
H	0.815704	3.545800	1.980410
H	2.426308	4.198923	2.326932
H	-4.729943	2.195684	-0.046783
H	-5.242710	-1.328866	2.709345
H	-6.048566	-1.920812	1.247321
H	-6.928883	-0.868180	2.378862

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	1.714091
S2	C13	1.781159
S2	N9	1.672590
S2	O4	1.446400
S2	O5	1.439781
O3	C21	1.433846
O3	C19	1.320907
O6	C19	1.200551
O7	C20	1.204101
O8	C27	1.420735
O8	C24	1.317862
N9	C20	1.365934
N9	H30	1.024781
N10	C20	1.394132
N10	C22	1.368759
N10	H33	1.008954
N11	C22	1.329206
N11	C24	1.315821
N12	C22	1.321564
N12	C26	1.320141
C13	C14	1.394373
C13	C15	1.384666
C14	C19	1.495912
C14	C16	1.388031
C15	C17	1.386321
C15	H28	1.080027
C16	C18	1.386940
C16	H29	1.081778
C17	C18	1.384094
C17	H31	1.081267
C18	H32	1.081745
C21	C23	1.513550
C21	H34	1.090940
C21	H35	1.088862
C23	H36	1.090575
C23	H38	1.090052
C23	H37	1.088551
C24	C25	1.401683
C25	C26	1.371999
C25	H39	1.078341
C27	H41	1.090245
C27	H40	1.090115
C27	H42	1.086316

Total SCF energy

	Value	Units
Total Energy	-2109.55871178	Eh
Nuclear Repulsion	2988.33766895	Eh
Electronic Energy	-5097.89638073	Eh
One Electron Energy	-8839.32493463	Eh
Two Electron Energy	3741.42855390	Eh
Potential Energy	-4212.64505734	Eh
Kinetic Energy	2103.08634556	Eh
Virial Ratio	2.00307756
Dispersion correction	-0.023406287	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	3.32845	-4.58408	-1.25562
y	4.59879	-3.69466	0.90412
z	19.18427	-16.84824	2.33602
μ [Debye]			7.12204

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2109.55871178	Eh
Final Single Point Energy	-2109.58211807
Nuclear Repulsion	2988.33766895	Eh
Dispersion correction	-0.023406287	Eh

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