chlorimuron_methyl_CONF58_gas

Title:	chlorimuron_methyl_CONF58_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/427593
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_CONF58_gas
Cl	-3.117622	1.505197	1.760055
S	1.227954	-1.933918	0.968254
O	2.435179	1.771466	1.906331
O	1.412839	-3.361027	0.928367
O	1.045285	-1.230196	2.219303
O	0.767986	1.312154	0.487223
O	0.526114	-2.504252	-1.871108
O	-4.782966	1.540782	-2.955784
N	-0.124671	-1.519061	0.075960
N	-1.326464	-1.224257	-1.899559
N	-3.058386	0.149612	-2.426847
N	-2.243546	0.080043	-0.211889
C	2.585878	-1.175649	0.102519
C	2.845629	0.186310	0.245201
C	3.441329	-1.997731	-0.611522
C	3.997828	0.706472	-0.327378
C	4.573661	-1.456989	-1.200380
C	4.853964	-0.109287	-1.051966
C	1.881502	1.127692	0.895889
C	-0.237587	-1.806857	-1.254298
C	1.600257	2.687709	2.627083
C	-2.239254	-0.294839	-1.479183
C	2.404200	3.227984	3.784350
C	-3.939951	1.057230	-2.065731
C	-4.027676	1.550884	-0.756744
C	-3.127917	1.002028	0.121567
C	-4.707425	1.057202	-4.289536
H	3.224537	-3.051981	-0.702269
H	4.224197	1.758439	-0.215324
H	-0.748654	-0.814296	0.480534
H	5.238921	-2.094602	-1.766135
H	5.744115	0.312856	-1.498818
H	-1.380848	-1.455831	-2.879979
H	0.707090	2.164482	2.974494
H	1.273818	3.490590	1.961807
H	3.288825	3.765633	3.443924
H	1.791387	3.922731	4.358356
H	2.722302	2.429971	4.454092
H	-4.747982	2.301382	-0.472446
H	-3.734105	1.260721	-4.736078
H	-5.479296	1.589827	-4.837997
H	-4.897077	-0.015106	-4.339215

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	1.714038
S2	C13	1.780007
S2	N9	1.672689
S2	O5	1.446968
S2	O4	1.439588
O3	C21	1.433904
O3	C19	1.319847
O6	C19	1.200397
O7	C20	1.204182
O8	C27	1.420722
O8	C24	1.317836
N9	C20	1.365710
N9	H30	1.024563
N10	C20	1.393355
N10	C22	1.368839
N10	H33	1.008864
N11	C22	1.329128
N11	C24	1.315801
N12	C22	1.321586
N12	C26	1.320364
C13	C14	1.393830
C13	C15	1.384727
C14	C19	1.496374
C14	C16	1.387796
C15	C17	1.386121
C15	H28	1.080128
C16	C18	1.386888
C16	H29	1.081866
C17	C18	1.384521
C17	H31	1.081295
C18	H32	1.081781
C21	C23	1.509135
C21	H35	1.092599
C21	H34	1.091883
C23	H37	1.089815
C23	H36	1.089733
C23	H38	1.089297
C24	C25	1.401726
C25	C26	1.371947
C25	H39	1.078385
C27	H42	1.090083
C27	H40	1.090033
C27	H41	1.086409

Total SCF energy

	Value	Units
Total Energy	-2109.55961865	Eh
Nuclear Repulsion	2974.08575748	Eh
Electronic Energy	-5083.64537613	Eh
One Electron Energy	-8810.85456271	Eh
Two Electron Energy	3727.20918658	Eh
Potential Energy	-4212.64676003	Eh
Kinetic Energy	2103.08714138	Eh
Virial Ratio	2.00307761
Dispersion correction	-0.022941307	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	11.43907	-11.84840	-0.40932
y	12.54099	-10.39481	2.14617
z	-5.18569	3.70869	-1.47700
μ [Debye]			6.70338

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2109.55961865	Eh
Final Single Point Energy	-2109.58255995
Nuclear Repulsion	2974.08575748	Eh
Dispersion correction	-0.022941307	Eh

Report data

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