flazasulfuron_CONF139_octanol

Title:	flazasulfuron_CONF139_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/428959
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_CONF139_octanol
S	-1.474409	1.231695	-0.676413
F	-4.141437	1.567429	0.460913
F	-5.054914	0.291376	1.921802
F	-3.297125	1.407989	2.437394
O	-1.305598	2.225408	0.364596
O	-2.344262	1.468733	-1.803266
O	-0.403590	-0.273544	-3.108451
O	5.698865	-1.843629	-0.630131
O	3.214269	1.232916	1.801191
N	0.055898	0.909935	-1.199021
N	-1.198064	-1.331966	-0.237091
N	1.634989	-0.482350	-2.173630
N	3.667166	-1.158112	-1.408810
N	2.411163	0.402243	-0.167988
C	-1.958716	-0.324607	0.117253
C	-3.023751	-0.433669	1.009032
C	-3.262308	-1.695496	1.539057
C	-3.880335	0.718300	1.455328
C	-2.464829	-2.761557	1.163499
C	0.354950	0.024770	-2.219168
C	-1.439410	-2.534243	0.264940
C	2.606699	-0.401637	-1.199641
C	4.615806	-1.104114	-0.484745
C	3.369254	0.447513	0.752645
C	4.527880	-0.302690	0.648443
C	5.806283	-2.692279	-1.769874
C	2.021878	2.005548	1.916157
H	0.803079	1.026365	-0.492808
H	-4.064264	-1.858181	2.245399
H	-2.637381	-3.749969	1.563608
H	-0.788131	-3.335441	-0.059372
H	1.859479	-1.098634	-2.944029
H	5.307769	-0.267798	1.395028
H	4.996018	-3.420268	-1.809451
H	5.821487	-2.121221	-2.698379
H	6.751966	-3.215747	-1.656387
H	2.127514	2.573692	2.836456
H	1.137402	1.372258	1.996456
H	1.907790	2.700516	1.083638

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	1.812880
S1	N10	1.648784
S1	O5	1.449021
S1	O6	1.443132
F2	C18	1.333437
F3	C18	1.333978
F4	C18	1.334263
O7	C20	1.206316
O8	C26	1.425047
O8	C23	1.319483
O9	C27	1.425473
O9	C24	1.319215
N10	C20	1.383347
N10	H28	1.034685
N11	C21	1.325048
N11	C15	1.311077
N12	C22	1.378183
N12	C20	1.377586
N12	H32	1.011789
N13	C23	1.325417
N13	C22	1.319317
N14	C24	1.329493
N14	C22	1.322409
C15	C16	1.393364
C16	C18	1.503313
C16	C17	1.389260
C17	C19	1.383294
C17	H29	1.080981
C19	C21	1.382232
C19	H30	1.080194
C21	H31	1.082248
C23	C25	1.390729
C24	C25	1.384224
C25	H33	1.080201
C26	H35	1.090165
C26	H34	1.089983
C26	H36	1.086837
C27	H38	1.090780
C27	H39	1.090452
C27	H37	1.086691

Solvation input


CPCM Dielectric	-0.04269426Eh
Parameters:
Epsilon	9.8629
Refrac	1.0000
Epsilon function type	CPCM
Radii (Å):
S	2.4900
F	1.7300
O	1.6280
N	1.8900
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-1850.43791468	Eh
Nuclear Repulsion	2905.94359505	Eh
Electronic Energy	-4756.38150973	Eh
One Electron Energy	-8323.22972627	Eh
Two Electron Energy	3566.84821654	Eh
Potential Energy	-3694.60455923	Eh
Kinetic Energy	1844.16664454	Eh
Virial Ratio	2.00340060
Dispersion correction	-0.020909697	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	33.59860	-31.30308	2.29552
y	-13.78333	10.30968	-3.47366
z	-2.79912	4.90615	2.10703
μ [Debye]			11.86104

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1850.43791468	Eh
Final Single Point Energy	-1850.45882438
CPCM Dielectric	-0.04269426	Eh
Nuclear Repulsion	2905.94359505	Eh
Dispersion correction	-0.020909697	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License