chlorimuron_methyl_CONF14_gas

Title:	chlorimuron_methyl_CONF14_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/427625
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_CONF14_gas
Cl	-6.279978	-0.953787	0.818586
S	1.733704	-0.631978	-1.504548
O	2.929991	2.360862	0.995950
O	1.802584	0.782426	-1.808232
O	2.073773	-1.623064	-2.491841
O	0.922005	1.373331	0.961706
O	0.333738	-3.063403	-0.461352
O	-2.915158	2.322922	-0.896152
N	0.157235	-0.859163	-1.008632
N	-1.658305	-2.049930	-0.170550
N	-2.258933	0.167121	-0.545659
N	-3.799166	-1.431864	0.259922
C	2.709118	-0.946775	-0.050457
C	2.891228	0.036566	0.921217
C	3.368818	-2.162199	0.029385
C	3.765114	-0.219159	1.969412
C	4.215368	-2.411771	1.098349
C	4.416222	-1.439857	2.063230
C	2.121444	1.318108	0.935540
C	-0.320442	-2.056844	-0.550636
C	2.329707	3.660884	1.026087
C	-2.601112	-1.054976	-0.157706
C	3.442068	4.679651	1.081872
C	-3.197986	1.096468	-0.517755
C	-4.501097	0.818540	-0.097994
C	-4.716535	-0.487725	0.280171
C	-1.583916	2.626813	-1.304024
H	3.223994	-2.906342	-0.739871
H	3.931692	0.536244	2.725619
H	-0.436269	-0.031014	-0.922561
H	4.723174	-3.363874	1.166822
H	5.085450	-1.626272	2.892482
H	-1.990902	-2.946289	0.153764
H	1.670780	3.745493	1.893288
H	1.718430	3.796053	0.130992
H	4.094767	4.605025	0.212927
H	3.015631	5.682377	1.095219
H	4.048669	4.563460	1.979540
H	-5.270134	1.574225	-0.074100
H	-1.599023	3.677607	-1.579292
H	-1.280114	2.035484	-2.168650
H	-0.870600	2.469595	-0.495334

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	1.717981
S2	C13	1.779019
S2	N9	1.668173
S2	O4	1.448277
S2	O5	1.439669
O3	C21	1.432238
O3	C19	1.320884
O6	C19	1.200995
O7	C20	1.203779
O8	C27	1.425102
O8	C24	1.314293
N9	C20	1.368348
N9	H30	1.022490
N10	C20	1.390824
N10	C22	1.370760
N10	H33	1.009584
N11	C22	1.327070
N11	C24	1.321471
N12	C22	1.323552
N12	C26	1.316577
C13	C14	1.394372
C13	C15	1.385220
C14	C19	1.495033
C14	C16	1.388447
C15	C17	1.386224
C15	H28	1.080036
C16	C18	1.386668
C16	H29	1.081772
C17	C18	1.384180
C17	H31	1.081229
C18	H32	1.081793
C21	C23	1.509419
C21	H34	1.092420
C21	H35	1.092303
C23	H37	1.089718
C23	H38	1.089621
C23	H36	1.089335
C24	C25	1.396976
C25	C26	1.376863
C25	H39	1.078447
C27	H41	1.090662
C27	H42	1.089732
C27	H40	1.086356

Total SCF energy

	Value	Units
Total Energy	-2109.56162917	Eh
Nuclear Repulsion	2956.87371593	Eh
Electronic Energy	-5066.43534509	Eh
One Electron Energy	-8775.64943491	Eh
Two Electron Energy	3709.21408982	Eh
Potential Energy	-4212.63461507	Eh
Kinetic Energy	2103.07298590	Eh
Virial Ratio	2.00308532
Dispersion correction	-0.023816301	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	27.92340	-27.45363	0.46977
y	22.22078	-20.57555	1.64523
z	5.13009	-3.70331	1.42678
μ [Debye]			5.66266

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2109.56162917	Eh
Final Single Point Energy	-2109.58544547
Nuclear Repulsion	2956.87371593	Eh
Dispersion correction	-0.023816301	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License