chlorimuron_methyl_CONF37_gas

Title:	chlorimuron_methyl_CONF37_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/427604
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_CONF37_gas
Cl	-3.007643	1.475175	1.902614
S	1.319679	-1.939230	0.949591
O	2.560114	1.775280	1.904151
O	1.489820	-3.367153	0.878217
O	1.154103	-1.261343	2.217647
O	0.882986	1.313323	0.491956
O	0.597798	-2.406537	-1.905651
O	-4.633812	1.778131	-2.817421
N	-0.037534	-1.492899	0.080748
N	-1.237806	-1.101167	-1.877946
N	-2.939458	0.330226	-2.346780
N	-2.142353	0.135771	-0.132968
C	2.680557	-1.177706	0.090216
C	2.953962	0.179895	0.250702
C	3.529460	-1.999019	-0.632252
C	4.113130	0.694686	-0.312869
C	4.668551	-1.462888	-1.212206
C	4.962612	-0.120554	-1.045937
C	1.996242	1.127544	0.901948
C	-0.155705	-1.724650	-1.259846
C	1.755045	2.719518	2.624743
C	-2.135236	-0.175931	-1.417531
C	0.828999	2.043982	3.612882
C	-3.807678	1.234383	-1.946775
C	-3.897496	1.662600	-0.614950
C	-3.013310	1.054905	0.239684
C	-4.550340	1.366796	-4.174975
H	3.302617	-3.049761	-0.736786
H	4.350163	1.742687	-0.187423
H	-0.655006	-0.800053	0.514251
H	5.328245	-2.100308	-1.784575
H	5.858006	0.298266	-1.485318
H	-1.293706	-1.286607	-2.868110
H	1.195970	3.345282	1.926577
H	2.478500	3.349308	3.140856
H	1.379659	1.387347	4.284955
H	0.335490	2.807345	4.215691
H	0.058471	1.458521	3.116029
H	-4.606839	2.410329	-0.297842
H	-5.307115	1.941239	-4.701664
H	-4.756147	0.302028	-4.285552
H	-3.568696	1.578577	-4.598991

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	1.715225
S2	C13	1.780571
S2	N9	1.672162
S2	O5	1.447381
S2	O4	1.439794
O3	C21	1.434913
O3	C19	1.319820
O6	C19	1.200811
O7	C20	1.204077
O8	C27	1.420956
O8	C24	1.317643
N9	C20	1.365601
N9	H30	1.024320
N10	C20	1.393457
N10	C22	1.368731
N10	H33	1.008929
N11	C22	1.329087
N11	C24	1.315792
N12	C22	1.321859
N12	C26	1.319940
C13	C14	1.394126
C13	C15	1.384612
C14	C19	1.496458
C14	C16	1.387909
C15	C17	1.386114
C15	H28	1.080020
C16	C18	1.386948
C16	H29	1.081771
C17	C18	1.384189
C17	H31	1.081252
C18	H32	1.081756
C21	C23	1.513383
C21	H34	1.091596
C21	H35	1.089218
C23	H37	1.090712
C23	H36	1.089072
C23	H38	1.087815
C24	C25	1.401854
C25	C26	1.371670
C25	H39	1.078343
C27	H41	1.090098
C27	H42	1.090076
C27	H40	1.086322

Total SCF energy

	Value	Units
Total Energy	-2109.55909937	Eh
Nuclear Repulsion	3003.49501221	Eh
Electronic Energy	-5113.05411157	Eh
One Electron Energy	-8869.65965797	Eh
Two Electron Energy	3756.60554640	Eh
Potential Energy	-4212.64650843	Eh
Kinetic Energy	2103.08740906	Eh
Virial Ratio	2.00307723
Dispersion correction	-0.024318373	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	7.75258	-8.22061	-0.46803
y	10.45744	-8.29576	2.16168
z	-5.72948	4.26546	-1.46402
μ [Debye]			6.74188

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2109.55909937	Eh
Final Single Point Energy	-2109.58341774
Nuclear Repulsion	3003.49501221	Eh
Dispersion correction	-0.024318373	Eh

Report data

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