flazasulfuron_CONF116_water

Title:	flazasulfuron_CONF116_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/428953
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_CONF116_water
S	-1.351096	1.108635	-0.049946
F	-4.214854	0.670937	1.996145
F	-4.356906	1.550217	0.025623
F	-5.745015	0.039340	0.640936
O	-1.825910	1.822505	1.113204
O	-1.329470	1.756379	-1.346847
O	-0.258557	-0.507908	2.111498
O	3.580016	1.360807	-2.488072
O	6.310454	-0.983262	0.443269
N	0.209286	0.625964	0.204627
N	-1.489074	-1.371723	-0.793683
N	1.862670	-0.545363	1.341659
N	2.696307	0.415702	-0.602848
N	4.080126	-0.769706	0.897441
C	-2.236919	-0.457581	-0.221335
C	-3.562755	-0.655408	0.154423
C	-4.078044	-1.930414	-0.052095
C	-4.465155	0.410261	0.714038
C	-3.285998	-2.908689	-0.622484
C	0.548548	-0.163139	1.272896
C	-1.996659	-2.578695	-0.997396
C	2.921971	-0.279265	0.498261
C	3.747464	0.659686	-1.380068
C	5.116788	-0.524199	0.108126
C	5.017241	0.205155	-1.070775
C	2.279487	1.852418	-2.806018
C	6.452278	-1.735318	1.646667
H	0.916059	0.777119	-0.527909
H	-5.094015	-2.169428	0.226665
H	-3.669188	-3.904894	-0.785803
H	-1.350476	-3.302147	-1.475824
H	2.088382	-1.107130	2.151957
H	5.871190	0.404433	-1.701127
H	2.393363	2.403078	-3.735360
H	1.568946	1.040630	-2.963873
H	1.906884	2.531495	-2.038885
H	6.173732	-1.151324	2.523047
H	7.506334	-1.990588	1.708724
H	5.863516	-2.651595	1.620761

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	1.807509
S1	N10	1.653049
S1	O6	1.449825
S1	O5	1.444983
F2	C18	1.332066
F3	C18	1.336089
F4	C18	1.334529
O7	C20	1.213894
O8	C26	1.426235
O8	C23	1.321848
O9	C27	1.426138
O9	C24	1.322081
N10	C20	1.370759
N10	H28	1.029070
N11	C21	1.325112
N11	C15	1.312444
N12	C22	1.379945
N12	C20	1.370307
N12	H32	1.011489
N13	C23	1.329861
N13	C22	1.321493
N14	C24	1.325881
N14	C22	1.319545
C15	C16	1.392182
C16	C18	1.504375
C16	C17	1.390616
C17	C19	1.381920
C17	H29	1.080293
C19	C21	1.382697
C19	H30	1.079783
C21	H31	1.081586
C23	C25	1.383689
C24	C25	1.389847
C25	H33	1.079946
C26	H35	1.090315
C26	H36	1.090170
C26	H34	1.086219
C27	H39	1.089438
C27	H37	1.089348
C27	H38	1.086300

Solvation input


CPCM Dielectric	-0.04862583Eh
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	-1850.43856109	Eh
Nuclear Repulsion	2864.05911278	Eh
Electronic Energy	-4714.49767386	Eh
One Electron Energy	-8240.35982054	Eh
Two Electron Energy	3525.86214667	Eh
Potential Energy	-3694.59011501	Eh
Kinetic Energy	1844.15155392	Eh
Virial Ratio	2.00340916
Dispersion correction	-0.019986922	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	36.26054	-34.45288	1.80767
y	-10.72657	7.24142	-3.48516
z	-7.63058	6.39033	-1.24025
μ [Debye]			10.46536

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1850.43856109	Eh
Final Single Point Energy	-1850.45854801
CPCM Dielectric	-0.04862583	Eh
Nuclear Repulsion	2864.05911278	Eh
Dispersion correction	-0.019986922	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License