cinosulfuron_CONF255_water

Title:	cinosulfuron_CONF255_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/426726
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_CONF255_water
S	-2.299265	-1.547159	-0.081222
O	-1.446175	1.099136	0.893393
O	-2.009871	-1.905496	1.295727
O	-2.964150	-2.514339	-0.932527
O	0.771515	1.215053	2.701149
O	-1.525593	-0.328880	-2.679844
O	2.942076	-1.587868	1.544455
O	5.050299	0.709487	-1.696357
N	-0.799942	-1.204068	-0.715416
N	0.666119	-0.136171	-2.168414
N	2.889069	0.300055	-1.937975
N	1.753756	-0.903388	-0.267205
N	4.046797	-0.462413	-0.022654
C	-3.208271	-0.042759	-0.146646
C	-2.694122	1.134718	0.416783
C	-4.479803	-0.079749	-0.703399
C	-3.502632	2.269512	0.417707
C	-0.867572	2.319532	1.351065
C	-5.271103	1.054516	-0.693885
C	-4.775872	2.219338	-0.127641
C	0.592647	2.116888	1.638182
C	-0.625459	-0.551387	-1.899544
C	1.808117	-0.253363	-1.425664
C	2.070589	1.281524	3.242333
C	2.897883	-0.970996	0.391093
C	3.976582	0.158502	-1.186538
C	1.734367	-2.134541	2.084137
C	6.281413	0.638072	-0.974539
H	-4.856240	-0.991466	-1.144467
H	-3.153651	3.198907	0.843905
H	0.010098	-1.274056	-0.085972
H	-1.387918	2.669757	2.247134
H	-0.952614	3.091054	0.581202
H	-6.261700	1.026070	-1.124356
H	-5.384768	3.113054	-0.109854
H	1.120353	1.780416	0.734826
H	0.996600	3.107253	1.885519
H	0.769188	0.351640	-3.049330
H	2.849514	1.132805	2.487054
H	2.257690	2.249240	3.721602
H	2.165888	0.500351	3.995248
H	0.977533	-1.363629	2.222079
H	2.007843	-2.543547	3.051989
H	1.347385	-2.934612	1.453807
H	6.203584	1.130157	-0.006384
H	7.007699	1.162930	-1.587814
H	6.603051	-0.392870	-0.836570

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	1.758918
S1	N9	1.663696
S1	O3	1.451945
S1	O4	1.449907
O2	C18	1.426048
O2	C15	1.336336
O5	C24	1.408862
O5	C21	1.405418
O6	C22	1.211866
O7	C27	1.431317
O7	C25	1.308712
O8	C28	1.428903
O8	C26	1.310102
N9	C22	1.363303
N9	H31	1.028233
N10	C22	1.383065
N10	C23	1.367323
N10	H38	1.012223
N11	C26	1.329428
N11	C23	1.318026
N12	C23	1.329479
N12	C25	1.321724
N13	C25	1.322818
N13	C26	1.321019
C14	C15	1.402945
C14	C16	1.388573
C15	C17	1.393358
C16	C19	1.383041
C16	H29	1.080497
C17	C20	1.386024
C17	H30	1.080374
C18	C21	1.501912
C18	H32	1.093781
C18	H33	1.093237
C19	C20	1.386613
C19	H34	1.080461
C20	H35	1.081572
C21	H36	1.098972
C21	H37	1.097805
C24	H40	1.095983
C24	H39	1.095120
C24	H41	1.089125
C27	H44	1.089580
C27	H42	1.089096
C27	H43	1.085731
C28	H45	1.088820
C28	H47	1.088728
C28	H46	1.085852

Solvation input


CPCM Dielectric	-0.05939182Eh
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	-1781.75442942	Eh
Nuclear Repulsion	3125.92012279	Eh
Electronic Energy	-4907.67455221	Eh
One Electron Energy	-8658.91394729	Eh
Two Electron Energy	3751.23939508	Eh
Potential Energy	-3557.04758646	Eh
Kinetic Energy	1775.29315704	Eh
Virial Ratio	2.00363955
Dispersion correction	-0.028234019	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	11.73536	-9.33333	2.40203
y	14.55150	-11.05945	3.49205
z	14.85311	-13.64893	1.20417
μ [Debye]			11.19955

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1781.75442942	Eh
Final Single Point Energy	-1781.78266344
CPCM Dielectric	-0.05939182	Eh
Nuclear Repulsion	3125.92012279	Eh
Dispersion correction	-0.028234019	Eh

Report data

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