flazasulfuron_CONF126_water

Title:	flazasulfuron_CONF126_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/428946
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_CONF126_water
S	-1.838944	1.618698	-0.235159
F	-1.754530	-2.334419	2.149581
F	-0.517366	-1.785521	0.487445
F	-1.034540	-0.326988	1.988313
O	-1.759831	2.209516	1.085379
O	-2.234891	2.442379	-1.352637
O	-0.936713	-0.078818	-2.433444
O	3.145419	1.546588	2.038677
O	5.644774	-0.949176	-0.972110
N	-0.341446	0.970541	-0.514060
N	-4.041107	0.450800	-0.882677
N	1.218805	-0.202068	-1.768491
N	2.161769	0.689969	0.160402
N	3.423822	-0.585246	-1.371542
C	-2.950922	0.189008	-0.202654
C	-2.734372	-1.003410	0.489615
C	-3.734309	-1.964171	0.388920
C	-1.504993	-1.354003	1.282779
C	-4.878031	-1.699024	-0.340307
C	-0.078488	0.215104	-1.626314
C	-4.995536	-0.466595	-0.952593
C	2.311521	-0.018670	-0.945335
C	3.241830	0.849834	0.919727
C	4.493335	-0.413140	-0.606497
C	4.469964	0.312031	0.578981
C	1.879861	2.087823	2.410341
C	5.703384	-1.713147	-2.174813
H	0.439264	1.150694	0.138505
H	-3.631408	-2.921785	0.878194
H	-5.663018	-2.435482	-0.426395
H	-5.878033	-0.204947	-1.520597
H	1.389298	-0.768037	-2.589377
H	5.348265	0.443206	1.193591
H	1.512755	2.800687	1.671764
H	1.141107	1.303477	2.574505
H	2.046978	2.610519	3.347546
H	6.735896	-2.038544	-2.264201
H	5.440141	-1.114962	-3.046321
H	5.055468	-2.587785	-2.127500

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	1.811509
S1	N10	1.655413
S1	O5	1.448843
S1	O6	1.443600
F2	C18	1.332227
F3	C18	1.339467
F4	C18	1.331865
O7	C20	1.214248
O8	C26	1.425730
O8	C23	1.321670
O9	C27	1.426037
O9	C24	1.321673
N10	C20	1.370015
N10	H28	1.033346
N11	C21	1.325683
N11	C15	1.311286
N12	C22	1.380308
N12	C20	1.370115
N12	H32	1.011555
N13	C23	1.329911
N13	C22	1.321836
N14	C24	1.326187
N14	C22	1.319043
C15	C16	1.395704
C16	C18	1.504459
C16	C17	1.390351
C17	C19	1.382091
C17	H29	1.080279
C19	C21	1.381153
C19	H30	1.079808
C21	H31	1.081614
C23	C25	1.383348
C24	C25	1.389884
C25	H33	1.079984
C26	H34	1.090155
C26	H35	1.089911
C26	H36	1.086044
C27	H39	1.089507
C27	H38	1.089334
C27	H37	1.086257

Solvation input


CPCM Dielectric	-0.05081291Eh
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	-1850.43725968	Eh
Nuclear Repulsion	2966.97820332	Eh
Electronic Energy	-4817.41546300	Eh
One Electron Energy	-8445.57214666	Eh
Two Electron Energy	3628.15668366	Eh
Potential Energy	-3694.59481791	Eh
Kinetic Energy	1844.15755823	Eh
Virial Ratio	2.00340519
Dispersion correction	-0.021949881	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	16.20710	-15.22441	0.98269
y	0.51990	-3.65009	-3.13019
z	-5.97168	6.65291	0.68123
μ [Debye]			8.51705

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1850.43725968	Eh
Final Single Point Energy	-1850.45920957
CPCM Dielectric	-0.05081291	Eh
Nuclear Repulsion	2966.97820332	Eh
Dispersion correction	-0.021949881	Eh

Report data

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