flazasulfuron_CONF138_water

Title:	flazasulfuron_CONF138_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/428938
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_CONF138_water
S	-1.166258	-1.348729	-1.004139
F	-3.565332	-2.666045	0.001559
F	-2.603196	-2.878411	1.917528
F	-4.618068	-2.153007	1.797539
O	-2.048792	-1.479575	-2.140341
O	-0.670899	-2.521563	-0.311613
O	-0.728967	0.983917	-2.912925
O	3.536392	-0.749408	1.355733
O	4.970767	3.398841	-0.153229
N	0.188480	-0.512943	-1.437794
N	-1.482941	0.966207	0.174614
N	1.258310	1.476234	-1.977396
N	2.393104	0.329850	-0.304161
N	3.109426	2.441293	-1.073218
C	-1.940917	-0.262200	0.221644
C	-2.916481	-0.694527	1.116931
C	-3.408405	0.253643	2.005260
C	-3.425085	-2.105820	1.204492
C	-2.931691	1.551021	1.958030
C	0.157868	0.671586	-2.152164
C	-1.966833	1.866246	1.020511
C	2.296376	1.402221	-1.071120
C	3.403633	0.297072	0.559570
C	4.116284	2.392111	-0.211352
C	4.325284	1.324274	0.653849
C	2.577324	-1.802490	1.279462
C	4.774136	4.528144	-1.001521
H	0.992663	-0.602153	-0.790386
H	-4.160284	-0.008345	2.736131
H	-3.303090	2.302261	2.638961
H	-1.564855	2.867463	0.943814
H	1.244853	2.317478	-2.539095
H	5.148016	1.299204	1.352936
H	2.887410	-2.536236	2.018110
H	1.576080	-1.452645	1.532796
H	2.571895	-2.272739	0.295975
H	3.817284	5.012880	-0.811477
H	4.839698	4.257976	-2.054841
H	5.577797	5.217653	-0.759196

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	1.811956
S1	N10	1.649821
S1	O6	1.449314
S1	O5	1.444625
F2	C18	1.334380
F3	C18	1.334473
F4	C18	1.333094
O7	C20	1.209456
O8	C26	1.426398
O8	C23	1.321598
O9	C27	1.426039
O9	C24	1.321751
N10	C20	1.383608
N10	H28	1.036246
N11	C21	1.326561
N11	C15	1.311845
N12	C22	1.379998
N12	C20	1.374400
N12	H32	1.011622
N13	C23	1.329765
N13	C22	1.321954
N14	C24	1.326271
N14	C22	1.319366
C15	C16	1.392900
C16	C18	1.502695
C16	C17	1.389296
C17	C19	1.382996
C17	H29	1.080802
C19	C21	1.381760
C19	H30	1.079799
C21	H31	1.081621
C23	C25	1.383283
C24	C25	1.390155
C25	H33	1.079925
C26	H35	1.090440
C26	H36	1.090142
C26	H34	1.086341
C27	H38	1.089391
C27	H37	1.089335
C27	H39	1.086285

Solvation input


CPCM Dielectric	-0.05276525Eh
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	-1850.43625872	Eh
Nuclear Repulsion	2908.10439213	Eh
Electronic Energy	-4758.54065085	Eh
One Electron Energy	-8327.64098972	Eh
Two Electron Energy	3569.10033887	Eh
Potential Energy	-3694.58460117	Eh
Kinetic Energy	1844.14834245	Eh
Virial Ratio	2.00340966
Dispersion correction	-0.020974936	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	28.63581	-27.02295	1.61286
y	22.57651	-19.14439	3.43213
z	1.22508	2.04402	3.26910
μ [Debye]			12.72621

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1850.43625872	Eh
Final Single Point Energy	-1850.45723366
CPCM Dielectric	-0.05276525	Eh
Nuclear Repulsion	2908.10439213	Eh
Dispersion correction	-0.020974936	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License