cinosulfuron_CONF3_water

Title:	cinosulfuron_CONF3_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/426721
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_CONF3_water
S	-2.345424	-1.631278	0.310032
O	-1.438100	0.848776	-0.981251
O	-3.000949	-2.473268	1.290898
O	-2.164655	-2.137270	-1.039159
O	1.436291	1.638787	-0.993698
O	-1.352113	-0.211078	2.720604
O	2.695509	-1.827860	-1.792254
O	5.044460	0.837182	0.962943
N	-0.793197	-1.310952	0.814645
N	0.800407	-0.149069	2.037482
N	2.961680	0.330143	1.516868
N	1.714995	-1.095477	0.123556
N	3.911754	-0.518636	-0.472489
C	-3.179975	-0.080782	0.272866
C	-2.656398	0.997972	-0.455666
C	-4.416269	0.003582	0.899018
C	-3.425556	2.155105	-0.559450
C	-0.884816	1.911085	-1.753122
C	-5.164946	1.161975	0.794166
C	-4.664624	2.225478	0.058309
C	0.552025	1.585020	-2.084292
C	-0.516917	-0.542367	1.906567
C	1.858336	-0.309508	1.184970
C	1.722370	2.942746	-0.545739
C	2.758637	-1.130640	-0.682733
C	3.949510	0.188300	0.641165
C	1.484367	-2.517944	-2.107158
C	6.178544	0.756832	0.098771
H	-4.798867	-0.833972	1.464498
H	-3.075055	3.008473	-1.121556
H	-0.029503	-1.462180	0.140633
H	-0.949696	2.856622	-1.207511
H	-1.445546	2.025532	-2.685127
H	-6.129009	1.228763	1.277381
H	-5.242784	3.134429	-0.038964
H	0.615682	0.578184	-2.503675
H	0.863023	2.279467	-2.875411
H	0.981396	0.436623	2.842650
H	0.885626	3.405227	-0.012330
H	2.562238	2.882210	0.144792
H	2.007823	3.605176	-1.370874
H	0.653835	-1.825654	-2.247254
H	1.231387	-3.251390	-1.342678
H	1.675137	-3.031019	-3.044741
H	6.538018	-0.266879	0.006544
H	6.945368	1.366501	0.567166
H	5.956509	1.155014	-0.890151

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	1.761220
S1	N9	1.663325
S1	O4	1.452247
S1	O3	1.449399
O2	C18	1.424924
O2	C15	1.335196
O5	C24	1.408126
O5	C21	1.405067
O6	C22	1.212419
O7	C27	1.429072
O7	C25	1.311921
O8	C28	1.428074
O8	C26	1.312823
N9	C22	1.363579
N9	H31	1.029753
N10	C22	1.381001
N10	C23	1.368112
N10	H38	1.011972
N11	C26	1.327698
N11	C23	1.317831
N12	C23	1.328493
N12	C25	1.319290
N13	C25	1.322282
N13	C26	1.319625
C14	C15	1.403069
C14	C16	1.388383
C15	C17	1.393317
C16	C19	1.383252
C16	H29	1.080576
C17	C20	1.386315
C17	H30	1.080301
C18	C21	1.510134
C18	H33	1.093686
C18	H32	1.093591
C19	C20	1.386667
C19	H34	1.080451
C20	H35	1.081630
C21	H37	1.097655
C21	H36	1.092544
C24	H41	1.095967
C24	H39	1.094785
C24	H40	1.088979
C27	H42	1.090264
C27	H43	1.089207
C27	H44	1.085680
C28	H47	1.088951
C28	H45	1.088904
C28	H46	1.085868

Solvation input


CPCM Dielectric	-0.05637209Eh
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	-1781.75141779	Eh
Nuclear Repulsion	3169.23920609	Eh
Electronic Energy	-4950.99062389	Eh
One Electron Energy	-8745.88757614	Eh
Two Electron Energy	3794.89695225	Eh
Potential Energy	-3557.05915868	Eh
Kinetic Energy	1775.30774089	Eh
Virial Ratio	2.00362961
Dispersion correction	-0.029435761	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	8.93254	-7.36296	1.56958
y	16.82223	-13.38482	3.43741
z	-13.29460	10.97033	-2.32427
μ [Debye]			11.27642

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1781.75141779	Eh
Final Single Point Energy	-1781.78085355
CPCM Dielectric	-0.05637209	Eh
Nuclear Repulsion	3169.23920609	Eh
Dispersion correction	-0.029435761	Eh

Report data

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