flazasulfuron_CONF140_water

Title:	flazasulfuron_CONF140_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/428937
Program:	Orca 4.2.1 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C13H12F3N5O5S
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

39
flazasulfuron_CONF140_water
S	-1.510943	1.227736	-0.701031
F	-3.249126	1.438412	2.438854
F	-4.165697	1.486133	0.489372
F	-4.973924	0.231376	2.029072
O	-1.359640	2.257540	0.307342
O	-2.415387	1.409794	-1.812569
O	-0.453234	-0.243102	-3.155533
O	5.685238	-1.771477	-0.729363
O	3.141015	1.185067	1.786094
N	0.018955	0.957150	-1.259132
N	-1.131728	-1.313825	-0.213613
N	1.597582	-0.430940	-2.246024
N	3.639873	-1.099903	-1.499387
N	2.358787	0.408803	-0.216901
C	-1.915936	-0.324325	0.142059
C	-2.947838	-0.444681	1.069539
C	-3.124647	-1.697891	1.642201
C	-3.835374	0.686685	1.505582
C	-2.301490	-2.745014	1.270425
C	0.314736	0.062593	-2.272713
C	-1.315796	-2.508846	0.331499
C	2.569213	-0.364307	-1.268326
C	4.584864	-1.056667	-0.570053
C	3.311471	0.436368	0.710329
C	4.479902	-0.293496	0.587111
C	5.820338	-2.591146	-1.888458
C	1.928654	1.922439	1.928995
H	0.769513	1.061093	-0.552133
H	-3.898135	-1.867285	2.377507
H	-2.424532	-3.726591	1.703004
H	-0.650334	-3.296779	0.006134
H	1.819408	-1.038034	-3.024234
H	5.255679	-0.273195	1.338068
H	6.772255	-3.101627	-1.774362
H	5.023795	-3.330624	-1.955050
H	5.839606	-1.997262	-2.801479
H	1.063034	1.262317	1.987169
H	1.796097	2.642338	1.121748
H	2.021008	2.459531	2.868433

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	C15	1.812102
S1	N10	1.650843
S1	O5	1.449208
S1	O6	1.444535
F2	C18	1.334083
F3	C18	1.334509
F4	C18	1.333283
O7	C20	1.209379
O8	C26	1.426047
O8	C23	1.321800
O9	C27	1.426169
O9	C24	1.321694
N10	C20	1.383859
N10	H28	1.036334
N11	C21	1.326312
N11	C15	1.311715
N12	C22	1.380000
N12	C20	1.374766
N12	H32	1.011623
N13	C23	1.326099
N13	C22	1.319395
N14	C24	1.329708
N14	C22	1.321920
C15	C16	1.392669
C16	C18	1.502612
C16	C17	1.389150
C17	C19	1.382849
C17	H29	1.080580
C19	C21	1.381648
C19	H30	1.079702
C21	H31	1.081453
C23	C25	1.390135
C24	C25	1.383154
C25	H33	1.079897
C26	H36	1.089347
C26	H35	1.088918
C26	H34	1.086165
C27	H37	1.090157
C27	H38	1.089713
C27	H39	1.086067

Solvation input


CPCM Dielectric	-0.05287780Eh
Parameters:
Epsilon	78.3550
Refrac	1.0000
Epsilon function type	CPCM
Radii (Å):
S	2.4900
F	1.7300
O	1.5200
N	1.8900
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-1850.43614399	Eh
Nuclear Repulsion	2912.60706667	Eh
Electronic Energy	-4763.04321066	Eh
One Electron Energy	-8336.59295326	Eh
Two Electron Energy	3573.54974260	Eh
Potential Energy	-3694.59052039	Eh
Kinetic Energy	1844.15437640	Eh
Virial Ratio	2.00340631
Dispersion correction	-0.021118393	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	33.67146	-31.09462	2.57684
y	-13.55653	9.89612	-3.66041
z	-2.96920	5.32583	2.35664
μ [Debye]			12.85870

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1850.43614399	Eh
Final Single Point Energy	-1850.45726238
CPCM Dielectric	-0.0528778	Eh
Nuclear Repulsion	2912.60706667	Eh
Dispersion correction	-0.021118393	Eh

Report data

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