chlorimuron_methyl_CONF2_gas

Title:	chlorimuron_methyl_CONF2_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/427619
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_CONF2_gas
Cl	-5.894052	-0.969596	-1.866036
S	1.588038	-0.463265	1.816188
O	3.128452	2.202243	-0.934118
O	1.795020	-1.345906	2.934367
O	1.650009	0.974218	1.978897
O	1.095046	1.258998	-0.895734
O	0.289077	-2.979629	0.868194
O	-2.886049	2.434417	0.220537
N	0.072065	-0.732451	1.168649
N	-1.607534	-1.992212	0.160120
N	-2.220749	0.252497	0.208437
N	-3.597436	-1.405935	-0.757674
C	2.714539	-0.944605	0.522818
C	3.023686	-0.084373	-0.530892
C	3.353420	-2.166439	0.658129
C	3.999259	-0.471747	-1.440070
C	4.303316	-2.549631	-0.275642
C	4.627796	-1.701803	-1.320166
C	2.288777	1.192883	-0.779719
C	-0.350629	-1.966213	0.754102
C	2.580850	3.508230	-1.154466
C	-2.503017	-0.997625	-0.135190
C	2.240129	4.187212	0.154289
C	-3.110811	1.179363	-0.099512
C	-4.303319	0.870771	-0.758088
C	-4.467592	-0.463775	-1.053752
C	-1.662950	2.768533	0.870006
H	3.111141	-2.812949	1.488429
H	4.262306	0.186904	-2.256558
H	-0.483219	0.086085	0.910727
H	4.793237	-3.508429	-0.177059
H	5.375819	-1.992653	-2.045342
H	-1.894240	-2.913175	-0.137997
H	1.710734	3.448817	-1.809850
H	3.364735	4.052067	-1.680037
H	1.871805	5.194103	-0.044477
H	1.471258	3.646150	0.703243
H	3.116113	4.269774	0.796168
H	-5.031149	1.625382	-1.010561
H	-1.712828	3.838795	1.049502
H	-0.802585	2.542350	0.240430
H	-1.556357	2.249579	1.823319

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	1.717687
S2	C13	1.781432
S2	N9	1.670312
S2	O5	1.447989
S2	O4	1.439521
O3	C21	1.433186
O3	C19	1.322006
O6	C19	1.201176
O7	C20	1.203849
O8	C27	1.424575
O8	C24	1.314576
N9	C20	1.368462
N9	H30	1.022187
N10	C20	1.390432
N10	C22	1.370511
N10	H33	1.009578
N11	C22	1.326861
N11	C24	1.321410
N12	C22	1.323615
N12	C26	1.316244
C13	C14	1.394946
C13	C15	1.385408
C14	C19	1.494453
C14	C16	1.388671
C15	C17	1.386026
C15	H28	1.079848
C16	C18	1.386533
C16	H29	1.081512
C17	C18	1.383882
C17	H31	1.081219
C18	H32	1.081671
C21	C23	1.513257
C21	H34	1.090945
C21	H35	1.089247
C23	H36	1.090413
C23	H38	1.089116
C23	H37	1.088697
C24	C25	1.396792
C25	C26	1.376741
C25	H39	1.078386
C27	H42	1.090633
C27	H41	1.089841
C27	H40	1.086355

Total SCF energy

	Value	Units
Total Energy	-2109.56104712	Eh
Nuclear Repulsion	2983.82036519	Eh
Electronic Energy	-5093.38141231	Eh
One Electron Energy	-8829.53965472	Eh
Two Electron Energy	3736.15824241	Eh
Potential Energy	-4212.63755877	Eh
Kinetic Energy	2103.07651165	Eh
Virial Ratio	2.00308336
Dispersion correction	-0.024953532	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	24.69363	-24.11540	0.57823
y	20.45799	-19.02792	1.43007
z	0.11592	-1.59593	-1.48001
μ [Debye]			5.43367

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2109.56104712	Eh
Final Single Point Energy	-2109.58600065
Nuclear Repulsion	2983.82036519	Eh
Dispersion correction	-0.024953532	Eh

Report data

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