chlorimuron_methyl_CONF1_gas

Title:	chlorimuron_methyl_CONF1_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/427627
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_CONF1_gas
Cl	-6.233332	-0.912517	0.720715
S	1.821242	-0.567116	-1.468567
O	2.987642	2.271563	1.307887
O	1.914408	0.857082	-1.712871
O	2.173994	-1.518766	-2.489806
O	0.976703	1.320096	1.031628
O	0.376919	-3.024640	-0.561717
O	-2.825803	2.403411	-0.825773
N	0.229934	-0.798545	-1.022360
N	-1.609804	-2.004860	-0.260827
N	-2.188650	0.230470	-0.554239
N	-3.750184	-1.387051	0.169988
C	2.758955	-0.961920	-0.006934
C	2.932148	-0.034385	1.020710
C	3.404722	-2.187180	0.020930
C	3.781734	-0.357888	2.070612
C	4.225754	-2.504929	1.091645
C	4.417266	-1.589515	2.111644
C	2.174360	1.251681	1.091582
C	-0.266307	-2.008882	-0.620694
C	2.418667	3.584717	1.383724
C	-2.544558	-1.003276	-0.218981
C	2.257370	4.193570	0.007895
C	-3.121694	1.164598	-0.500314
C	-4.431712	0.880468	-0.107290
C	-4.661140	-0.437826	0.217059
C	-1.485932	2.713858	-1.197968
H	3.268768	-2.887053	-0.790144
H	3.940332	0.352909	2.870188
H	-0.355214	0.031823	-0.908780
H	4.720987	-3.465721	1.118120
H	5.066385	-1.828696	2.943199
H	-1.954433	-2.910333	0.023089
H	3.126609	4.158827	1.980317
H	1.468595	3.556091	1.919301
H	3.211034	4.244858	-0.515442
H	1.565504	3.622425	-0.608612
H	1.870840	5.208618	0.103152
H	-5.195076	1.640818	-0.062211
H	-1.174447	2.162537	-2.086132
H	-0.787667	2.508414	-0.386769
H	-1.485592	3.777287	-1.420145

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	1.717786
S2	C13	1.780884
S2	N9	1.668808
S2	O4	1.448000
S2	O5	1.439792
O3	C21	1.433128
O3	C19	1.322261
O6	C19	1.201107
O7	C20	1.203737
O8	C27	1.424837
O8	C24	1.314585
N9	C20	1.368396
N9	H30	1.022159
N10	C20	1.390865
N10	C22	1.370652
N10	H33	1.009583
N11	C22	1.327101
N11	C24	1.321391
N12	C22	1.323675
N12	C26	1.316467
C13	C14	1.395123
C13	C15	1.385299
C14	C19	1.494400
C14	C16	1.388793
C15	C17	1.386178
C15	H28	1.079883
C16	C18	1.386539
C16	H29	1.081530
C17	C18	1.383856
C17	H31	1.081239
C18	H32	1.081687
C21	C23	1.513150
C21	H35	1.091008
C21	H34	1.089361
C23	H38	1.090322
C23	H36	1.089030
C23	H37	1.088561
C24	C25	1.396905
C25	C26	1.376858
C25	H39	1.078373
C27	H40	1.090786
C27	H41	1.089874
C27	H42	1.086390

Total SCF energy

	Value	Units
Total Energy	-2109.56117096	Eh
Nuclear Repulsion	2978.11370284	Eh
Electronic Energy	-5087.67487380	Eh
One Electron Energy	-8818.13132135	Eh
Two Electron Energy	3730.45644755	Eh
Potential Energy	-4212.63466470	Eh
Kinetic Energy	2103.07349374	Eh
Virial Ratio	2.00308486
Dispersion correction	-0.024845837	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	25.05561	-24.67044	0.38517
y	20.68147	-19.15684	1.52463
z	3.44050	-1.96830	1.47220
μ [Debye]			5.47534

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2109.56117096	Eh
Final Single Point Energy	-2109.5860168
Nuclear Repulsion	2978.11370284	Eh
Dispersion correction	-0.024845837	Eh

Report data

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