cinosulfuron_CONF256_water

Title:	cinosulfuron_CONF256_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/426725
Program:	Orca 4.2.1 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C15H19N5O7S
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

47
cinosulfuron_CONF256_water
S	-2.300249	-1.547651	-0.075715
O	-1.454053	1.097251	0.905861
O	-2.010522	-1.903990	1.301468
O	-2.963392	-2.516741	-0.925862
O	0.773632	1.220612	2.704078
O	-1.528429	-0.327458	-2.673635
O	2.940712	-1.580291	1.549784
O	5.051233	0.695289	-1.704318
N	-0.801170	-1.202409	-0.709784
N	0.664621	-0.140218	-2.167142
N	2.889439	0.288942	-1.942364
N	1.752329	-0.901492	-0.263686
N	4.046367	-0.464067	-0.022966
C	-3.210682	-0.044257	-0.143286
C	-2.700061	1.132558	0.424274
C	-4.477828	-0.080330	-0.709136
C	-3.509449	2.266642	0.423708
C	-0.875115	2.318716	1.360001
C	-5.268650	1.054154	-0.704179
C	-4.778499	2.217383	-0.130675
C	0.586880	2.118563	1.639321
C	-0.627574	-0.551988	-1.895112
C	1.807263	-0.257871	-1.425602
C	2.075232	1.292641	3.238682
C	2.896800	-0.968432	0.393923
C	3.976952	0.149356	-1.190730
C	1.732206	-2.121959	2.092913
C	6.282321	0.626532	-0.982608
H	-4.850117	-0.991517	-1.154528
H	-3.164066	3.195068	0.854659
H	0.010299	-1.275410	-0.082243
H	-1.390869	2.668376	2.258680
H	-0.964543	3.089727	0.590352
H	-6.255454	1.026949	-1.142518
H	-5.387354	3.111093	-0.115758
H	1.108701	1.779849	0.734066
H	0.990286	3.110099	1.880833
H	0.768093	0.345035	-3.049418
H	2.850958	1.142953	2.480395
H	2.262105	2.262733	3.713072
H	2.176358	0.514898	3.994208
H	1.344652	-2.925776	1.468106
H	0.976308	-1.349586	2.225743
H	2.005014	-2.524794	3.063222
H	7.010099	1.142252	-1.601191
H	6.600246	-0.403801	-0.834255
H	6.206923	1.128586	-0.019778

Atom		x	y	z	BASIS SET
Atom		x	y	z	TYPE	(Primitive) / [Contracted]

MOLECULAR INFO


Multiplicity	1
Charge	0

Bond distances

Atom1	Atom2	Distance
S1	C14	1.758877
S1	N9	1.663873
S1	O3	1.451741
S1	O4	1.449705
O2	C18	1.425970
O2	C15	1.336304
O5	C24	1.408954
O5	C21	1.405311
O6	C22	1.211632
O7	C27	1.431391
O7	C25	1.308554
O8	C28	1.428695
O8	C26	1.309922
N9	C22	1.363153
N9	H31	1.028406
N10	C22	1.383229
N10	C23	1.367243
N10	H38	1.012219
N11	C26	1.329332
N11	C23	1.318011
N12	C23	1.329404
N12	C25	1.321645
N13	C25	1.322757
N13	C26	1.320901
C14	C15	1.402766
C14	C16	1.388217
C15	C17	1.393290
C16	C19	1.382924
C16	H29	1.080386
C17	C20	1.385733
C17	H30	1.080270
C18	C21	1.501836
C18	H32	1.093567
C18	H33	1.093076
C19	C20	1.386455
C19	H34	1.080122
C20	H35	1.081501
C21	H36	1.098413
C21	H37	1.097364
C24	H40	1.095922
C24	H39	1.095060
C24	H41	1.089004
C27	H42	1.089359
C27	H43	1.088846
C27	H44	1.085449
C28	H47	1.088478
C28	H46	1.088426
C28	H45	1.085483

Solvation input


CPCM Dielectric	-0.05933896Eh
Parameters:
Epsilon	78.3550
Refrac	1.0000
Epsilon function type	CPCM
Radii (Å):
S	2.4900
O	1.5200
N	1.8900
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-1781.75440941	Eh
Nuclear Repulsion	3125.79125257	Eh
Electronic Energy	-4907.54566198	Eh
One Electron Energy	-8658.65487466	Eh
Two Electron Energy	3751.10921269	Eh
Potential Energy	-3557.06166807	Eh
Kinetic Energy	1775.30725866	Eh
Virial Ratio	2.00363157
Dispersion correction	-0.028231435	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	11.73982	-9.34276	2.39705
y	14.59581	-11.10360	3.49221
z	14.80206	-13.61313	1.18893
μ [Debye]			11.18244

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1781.75440941	Eh
Final Single Point Energy	-1781.78264084
CPCM Dielectric	-0.05933896	Eh
Nuclear Repulsion	3125.79125257	Eh
Dispersion correction	-0.028231435	Eh

Report data

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