chlorimuron_methyl_CONF6_gas

Title:	chlorimuron_methyl_CONF6_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/427591
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_CONF6_gas
Cl	-6.189614	-1.266632	-1.108526
S	1.591358	-0.363844	1.793433
O	2.955639	2.115511	-1.220661
O	1.866819	-1.157248	2.962880
O	1.631592	1.082626	1.847564
O	0.945624	1.145405	-1.008078
O	0.290858	-2.968058	1.106192
O	-3.029214	2.336463	0.314232
N	0.053972	-0.706481	1.241441
N	-1.675855	-2.064967	0.478666
N	-2.324614	0.168969	0.404674
N	-3.770140	-1.581306	-0.248194
C	2.668961	-0.919848	0.489180
C	2.916867	-0.133821	-0.636411
C	3.339356	-2.116062	0.686566
C	3.865196	-0.568048	-1.553237
C	4.261166	-2.548144	-0.254023
C	4.526400	-1.772820	-1.369106
C	2.144684	1.107382	-0.947475
C	-0.375445	-1.975729	0.963798
C	2.370888	3.389344	-1.519656
C	-2.619729	-1.109502	0.205200
C	2.072940	4.166056	-0.255570
C	-3.264416	1.056244	0.130088
C	-4.519857	0.679138	-0.352661
C	-4.689111	-0.677499	-0.515891
C	-1.744834	2.738207	0.782041
H	3.144098	-2.704469	1.570720
H	4.081693	0.033550	-2.425486
H	-0.534815	0.080508	0.960632
H	4.776370	-3.486986	-0.105150
H	5.253405	-2.100493	-2.099903
H	-1.971814	-3.011271	0.288311
H	1.474424	3.261352	-2.127926
H	3.119014	3.902772	-2.122240
H	2.974261	4.317461	0.336713
H	1.673254	5.146258	-0.517380
H	1.341663	3.656293	0.369408
H	-5.288432	1.401265	-0.577908
H	-1.794337	3.819721	0.872037
H	-0.959470	2.464497	0.077792
H	-1.516799	2.307698	1.757990

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	1.717499
S2	C13	1.780855
S2	N9	1.669027
S2	O5	1.448042
S2	O4	1.439783
O3	C21	1.433172
O3	C19	1.322347
O6	C19	1.201192
O7	C20	1.203724
O8	C27	1.424737
O8	C24	1.314606
N9	C20	1.368384
N9	H30	1.022192
N10	C20	1.390821
N10	C22	1.370619
N10	H33	1.009613
N11	C22	1.327166
N11	C24	1.321318
N12	C22	1.323484
N12	C26	1.316448
C13	C14	1.395081
C13	C15	1.385395
C14	C19	1.494527
C14	C16	1.388687
C15	C17	1.386051
C15	H28	1.079850
C16	C18	1.386568
C16	H29	1.081485
C17	C18	1.383794
C17	H31	1.081214
C18	H32	1.081652
C21	C23	1.513264
C21	H34	1.090881
C21	H35	1.089224
C23	H37	1.090454
C23	H36	1.089083
C23	H38	1.088679
C24	C25	1.396921
C25	C26	1.376864
C25	H39	1.078384
C27	H42	1.090786
C27	H41	1.089808
C27	H40	1.086380

Total SCF energy

	Value	Units
Total Energy	-2109.56120636	Eh
Nuclear Repulsion	2979.08206591	Eh
Electronic Energy	-5088.64327227	Eh
One Electron Energy	-8820.06694823	Eh
Two Electron Energy	3731.42367596	Eh
Potential Energy	-4212.63554012	Eh
Kinetic Energy	2103.07433376	Eh
Virial Ratio	2.00308447
Dispersion correction	-0.024868891	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	24.76808	-24.28241	0.48568
y	20.84621	-19.52277	1.32344
z	-3.70209	2.08428	-1.61781
μ [Debye]			5.45432

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2109.56120636	Eh
Final Single Point Energy	-2109.58607525
Nuclear Repulsion	2979.08206591	Eh
Dispersion correction	-0.024868891	Eh

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