flazasulfuron_CONF125_water

Title:	flazasulfuron_CONF125_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/428947
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_CONF125_water
S	-1.361556	-0.797139	-1.893307
F	-0.714660	-1.983379	0.854617
F	-0.864490	-0.012491	1.715504
F	-1.894815	-1.665264	2.610255
O	-1.719972	-0.149705	-3.133044
O	-0.893971	-2.168455	-1.920567
O	-1.342719	1.991278	-1.022796
O	3.770105	-1.522355	-0.111506
O	4.899566	2.647027	1.586136
N	-0.163585	0.057956	-1.135838
N	-3.871885	-0.405540	-1.471788
N	0.779777	1.984334	-0.250057
N	2.262710	0.195448	-0.185689
N	2.828924	2.317832	0.675576
C	-2.784551	-0.653171	-0.781982
C	-2.766391	-0.833885	0.601887
C	-3.982530	-0.681219	1.258219
C	-1.552212	-1.128555	1.440205
C	-5.127897	-0.400508	0.537418
C	-0.310192	1.384091	-0.822540
C	-5.028418	-0.285445	-0.835203
C	2.010430	1.462513	0.093940
C	3.466520	-0.262096	0.146421
C	4.025710	1.847357	1.000040
C	4.418430	0.537088	0.753735
C	2.786033	-2.362686	-0.710130
C	4.524506	3.992583	1.873679
H	0.740948	-0.390276	-0.918388
H	-4.047683	-0.780866	2.331931
H	-6.078970	-0.279772	1.034219
H	-5.898756	-0.085611	-1.445478
H	0.639763	2.955828	-0.004570
H	5.396316	0.166153	1.022997
H	2.481860	-1.994742	-1.690274
H	3.261382	-3.331508	-0.833316
H	1.914654	-2.479494	-0.065648
H	5.394967	4.444769	2.340377
H	3.684249	4.036324	2.565720
H	4.276427	4.544994	0.968265

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	1.811266
S1	N10	1.655319
S1	O6	1.449098
S1	O5	1.443808
F2	C18	1.332340
F3	C18	1.339533
F4	C18	1.332085
O7	C20	1.214451
O8	C26	1.425800
O8	C23	1.321720
O9	C27	1.426139
O9	C24	1.321592
N10	C20	1.370505
N10	H28	1.032655
N11	C21	1.325606
N11	C15	1.311277
N12	C22	1.380267
N12	C20	1.369694
N12	H32	1.011765
N13	C23	1.329963
N13	C22	1.321851
N14	C24	1.326243
N14	C22	1.319016
C15	C16	1.395737
C16	C18	1.504606
C16	C17	1.390350
C17	C19	1.382106
C17	H29	1.080293
C19	C21	1.381023
C19	H30	1.079782
C21	H31	1.081599
C23	C25	1.383350
C24	C25	1.389856
C25	H33	1.079980
C26	H34	1.090223
C26	H36	1.090093
C26	H35	1.086162
C27	H38	1.089434
C27	H39	1.089255
C27	H37	1.086270

Solvation input


CPCM Dielectric	-0.05083927Eh
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	-1850.43709815	Eh
Nuclear Repulsion	2966.83244159	Eh
Electronic Energy	-4817.26953974	Eh
One Electron Energy	-8445.27568360	Eh
Two Electron Energy	3628.00614386	Eh
Potential Energy	-3694.59073939	Eh
Kinetic Energy	1844.15364124	Eh
Virial Ratio	2.00340723
Dispersion correction	-0.021930747	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	14.38671	-14.16741	0.21931
y	9.53967	-8.87618	0.66349
z	0.34078	2.96274	3.30353
μ [Debye]			8.58270

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1850.43709815	Eh
Final Single Point Energy	-1850.4590289
CPCM Dielectric	-0.05083927	Eh
Nuclear Repulsion	2966.83244159	Eh
Dispersion correction	-0.021930747	Eh

Report data

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