chlorimuron_methyl_CONF43_gas

Title:	chlorimuron_methyl_CONF43_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/427600
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_CONF43_gas
Cl	-3.166765	1.219657	1.808741
S	1.166973	-2.141060	0.746590
O	2.277097	1.392186	2.384054
O	1.374494	-3.537357	0.463864
O	0.886346	-1.673844	2.086368
O	0.693675	1.117173	0.823166
O	0.654852	-2.227219	-2.192793
O	-4.526061	2.052091	-2.931803
N	-0.124036	-1.575480	-0.153907
N	-1.192253	-0.940244	-2.126117
N	-2.864245	0.546019	-2.530587
N	-2.198869	0.097718	-0.309974
C	2.573828	-1.238378	0.132323
C	2.808176	0.075942	0.534760
C	3.489741	-1.921475	-0.649901
C	3.994871	0.686102	0.153034
C	4.657155	-1.287381	-1.046311
C	4.911569	0.010899	-0.639069
C	1.788832	0.895096	1.261750
C	-0.147465	-1.634972	-1.517925
C	1.407249	2.208591	3.179581
C	-2.117138	-0.068089	-1.618478
C	1.357852	3.639928	2.690566
C	-3.750466	1.409182	-2.082197
C	-3.912194	1.691238	-0.718560
C	-3.082283	0.982707	0.113033
C	-4.370495	1.791115	-4.319786
H	3.292794	-2.942504	-0.942148
H	4.200510	1.700345	0.468193
H	-0.771840	-0.938341	0.319372
H	5.369466	-1.815999	-1.664746
H	5.828052	0.503703	-0.934647
H	-1.184229	-1.008488	-3.132649
H	1.829865	2.156376	4.181766
H	0.409446	1.768326	3.207475
H	0.892536	3.715851	1.709539
H	0.766591	4.237883	3.384898
H	2.354437	4.078767	2.642942
H	-4.633671	2.408887	-0.361774
H	-5.099539	2.422856	-4.819456
H	-4.568390	0.745774	-4.557138
H	-3.368274	2.044241	-4.666009

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	1.714266
S2	C13	1.780842
S2	N9	1.672567
S2	O5	1.446391
S2	O4	1.439668
O3	C21	1.433881
O3	C19	1.321010
O6	C19	1.200434
O7	C20	1.204125
O8	C27	1.420847
O8	C24	1.317843
N9	C20	1.365516
N9	H30	1.024495
N10	C20	1.394319
N10	C22	1.368855
N10	H33	1.008875
N11	C22	1.329376
N11	C24	1.315862
N12	C22	1.321497
N12	C26	1.320061
C13	C14	1.394386
C13	C15	1.384699
C14	C19	1.496192
C14	C16	1.387896
C15	C17	1.386388
C15	H28	1.080137
C16	C18	1.386961
C16	H29	1.081805
C17	C18	1.384234
C17	H31	1.081335
C18	H32	1.081741
C21	C23	1.513374
C21	H35	1.090973
C21	H34	1.088901
C23	H37	1.090521
C23	H38	1.089968
C23	H36	1.088438
C24	C25	1.401862
C25	C26	1.371975
C25	H39	1.078353
C27	H42	1.090133
C27	H41	1.090062
C27	H40	1.086403

Total SCF energy

	Value	Units
Total Energy	-2109.55866824	Eh
Nuclear Repulsion	2989.19513599	Eh
Electronic Energy	-5098.75380424	Eh
One Electron Energy	-8841.03919008	Eh
Two Electron Energy	3742.28538585	Eh
Potential Energy	-4212.64428933	Eh
Kinetic Energy	2103.08562108	Eh
Virial Ratio	2.00307788
Dispersion correction	-0.023448538	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	9.86004	-10.19752	-0.33748
y	16.00641	-13.50968	2.49673
z	-6.29032	5.09451	-1.19581
μ [Debye]			7.08862

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2109.55866824	Eh
Final Single Point Energy	-2109.58211678
Nuclear Repulsion	2989.19513599	Eh
Dispersion correction	-0.023448538	Eh

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