triasulfuron_CONF5_water

Title:	triasulfuron_CONF5_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/428777
Program:	Orca 5.0.2 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C14H16ClN5O5S
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

42
triasulfuron_CONF5_water
Cl	1.530848	1.328446	1.831072
S	-1.978257	-0.384141	-1.607184
O	-1.369225	1.416006	0.631589
O	-2.596853	-1.456411	-2.362473
O	-1.646020	0.856862	-2.283267
O	-1.324261	-2.732891	0.070386
O	3.340943	1.120022	-1.605705
N	-0.515725	-0.912397	-1.016336
N	0.880216	-2.281636	0.242747
N	3.066591	-1.990077	0.821505
N	2.083570	-0.585779	-0.784623
N	4.315494	-0.239663	-0.136781
C	-2.981964	-0.062495	-0.199076
C	-2.587762	0.882459	0.760197
C	-4.214359	-0.697753	-0.118731
C	-3.477240	1.188001	1.787287
C	-5.082816	-0.392049	0.913137
C	-4.707773	0.553994	1.854645
C	-0.954136	2.415215	1.553385
C	-0.390729	-2.017221	-0.227362
C	0.498191	2.709504	1.324003
C	2.048214	-1.586207	0.081921
C	4.186410	-1.285859	0.666774
C	3.227634	0.071513	-0.826916
C	5.370734	-1.720699	1.450798
C	2.196323	1.556423	-2.344327
H	-4.502892	-1.426469	-0.862451
H	-3.226020	1.920998	2.540153
H	0.317022	-0.337617	-1.198323
H	-6.042187	-0.885270	0.975443
H	-5.381395	0.808263	2.661914
H	-1.525791	3.334576	1.392294
H	-1.109183	2.091293	2.584470
H	0.929800	-3.069606	0.877138
H	0.786211	3.566856	1.928290
H	0.715356	2.925752	0.280026
H	5.745506	-2.665316	1.051677
H	6.170732	-0.987368	1.407296
H	5.098942	-1.899383	2.490225
H	2.531316	2.413074	-2.921557
H	1.836389	0.782937	-3.021578
H	1.391848	1.865133	-1.676420

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	C21	1.797448
S2	C13	1.758878
S2	N8	1.663477
S2	O5	1.451743
S2	O4	1.450133
O3	C19	1.421417
O3	C14	1.336430
O6	C20	1.213392
O7	C26	1.430442
O7	C24	1.311001
N8	C20	1.363356
N8	H29	1.028085
N9	C20	1.380659
N9	C22	1.368834
N9	H34	1.012821
N10	C23	1.331863
N10	C22	1.321812
N11	C22	1.324011
N11	C24	1.320115
N12	C23	1.325477
N12	C24	1.325351
C13	C14	1.403046
C13	C15	1.388814
C14	C16	1.392638
C15	C17	1.382904
C15	H27	1.080462
C16	C18	1.385898
C16	H28	1.080372
C17	C18	1.386395
C17	H30	1.080528
C18	H31	1.081713
C19	C21	1.499492
C19	H32	1.094516
C19	H33	1.091834
C21	H36	1.088031
C21	H35	1.087737
C23	C25	1.485397
C25	H37	1.091812
C25	H39	1.089131
C25	H38	1.086123
C26	H42	1.090221
C26	H41	1.089267
C26	H40	1.085940

Solvation input


CPCM Dielectric	-0.06008670Eh
Parameters:
Epsilon	78.3550
Refrac	1.3328
Epsilon function type	CPCM
Radii (Å):
Cl	2.3800
S	2.4900
O	1.5200
N	1.8900
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-2051.61101677	Eh
Nuclear Repulsion	2945.58797906	Eh
Electronic Energy	-4997.19899582	Eh
One Electron Energy	-8674.74950949	Eh
Two Electron Energy	3677.55051367	Eh
Potential Energy	-4096.83051977	Eh
Kinetic Energy	2045.21950300	Eh
Virial Ratio	2.00312510
Dispersion correction	-0.025679576	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	1.77233	-1.35203	0.42030
y	7.27011	-4.76684	2.50328
z	5.44593	-2.83308	2.61285
μ [Debye]			9.25928

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2051.61101677	Eh
Final Single Point Energy	-2051.63669634
CPCM Dielectric	-0.0600867	Eh
Nuclear Repulsion	2945.58797906	Eh
Dispersion correction	-0.025679576	Eh

Report data

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