flazasulfuron_CONF124_gas

Title:	flazasulfuron_CONF124_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/428993
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_CONF124_gas
S	-1.826341	1.194087	1.199343
F	-1.813447	-0.595232	-3.094405
F	-1.068378	0.941287	-1.805447
F	-0.539739	-1.120263	-1.453520
O	-2.212444	1.182162	2.580458
O	-1.714317	2.431383	0.459761
O	-0.908751	-1.549306	1.911336
O	5.595507	-1.453056	0.000963
O	3.162223	2.424310	-0.774182
N	-0.345033	0.458974	1.004485
N	-4.043072	-0.117271	1.019672
N	1.234648	-1.222133	1.279669
N	3.411456	-1.337004	0.644695
N	2.178891	0.635849	0.248502
C	-2.953802	0.070638	0.317203
C	-2.751548	-0.486420	-0.950639
C	-3.759434	-1.316144	-1.426988
C	-1.534059	-0.302903	-1.820359
C	-4.899677	-1.530084	-0.674840
C	-0.080452	-0.812825	1.441711
C	-5.003124	-0.891849	0.546634
C	2.314158	-0.602276	0.696137
C	4.469064	-0.768687	0.085842
C	3.248614	1.192388	-0.310551
C	4.456698	0.524528	-0.424815
C	5.624087	-2.776026	0.512756
C	1.924408	3.114574	-0.668368
H	0.420025	0.998617	0.585138
H	-3.663549	-1.795599	-2.390447
H	-5.690063	-2.172603	-1.035480
H	-5.881363	-1.004592	1.170440
H	1.407154	-2.167783	1.586075
H	5.325311	0.975652	-0.878867
H	4.906380	-3.421726	0.006111
H	6.631632	-3.139199	0.328938
H	5.418229	-2.800357	1.583166
H	1.618838	3.247616	0.370368
H	1.126294	2.607543	-1.211162
H	2.093763	4.090064	-1.115309

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	1.819746
S1	N10	1.665123
S1	O6	1.445833
S1	O5	1.434119
F2	C18	1.336678
F3	C18	1.328567
F4	C18	1.338402
O7	C20	1.203757
O8	C26	1.418802
O8	C23	1.320772
O9	C27	1.421213
O9	C24	1.319109
N10	C20	1.370636
N10	H28	1.025856
N11	C21	1.321149
N11	C15	1.309688
N12	C20	1.386823
N12	C22	1.374800
N12	H32	1.008909
N13	C23	1.324325
N13	C22	1.321565
N14	C24	1.329129
N14	C22	1.323491
C15	C16	1.399515
C16	C18	1.507439
C16	C17	1.389671
C17	C19	1.382625
C17	H29	1.080428
C19	C21	1.382043
C19	H30	1.080556
C21	H31	1.083120
C23	C25	1.390442
C24	C25	1.385121
C25	H33	1.078965
C26	H36	1.090297
C26	H34	1.090285
C26	H35	1.086660
C27	H37	1.090892
C27	H38	1.090271
C27	H39	1.086286

Total SCF energy

	Value	Units
Total Energy	-1850.41057196	Eh
Nuclear Repulsion	2963.90994450	Eh
Electronic Energy	-4814.32051646	Eh
One Electron Energy	-8438.50701046	Eh
Two Electron Energy	3624.18649400	Eh
Potential Energy	-3694.61408252	Eh
Kinetic Energy	1844.20351055	Eh
Virial Ratio	2.00336571
Dispersion correction	-0.021925152	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	16.16310	-15.52954	0.63356
y	-3.37639	1.98810	-1.38829
z	4.78284	-6.24446	-1.46162
μ [Debye]			5.37099

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1850.41057196	Eh
Final Single Point Energy	-1850.43249711
Nuclear Repulsion	2963.9099445	Eh
Dispersion correction	-0.021925152	Eh

Report data

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