flazasulfuron_CONF128_water

Title:	flazasulfuron_CONF128_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/428945
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_CONF128_water
S	-1.824103	1.614846	-0.251704
F	-1.817824	-2.300451	2.193194
F	-0.550206	-1.795323	0.539937
F	-1.069783	-0.304964	2.008468
O	-1.748390	2.223526	1.061390
O	-2.198631	2.428310	-1.384786
O	-0.928954	-0.123885	-2.420456
O	3.169076	1.600593	2.000687
O	5.658444	-0.957772	-0.965994
N	-0.334794	0.941109	-0.508985
N	-4.032334	0.464817	-0.908109
N	1.222357	-0.255229	-1.744682
N	2.174089	0.686075	0.156185
N	3.431869	-0.617983	-1.355177
C	-2.953660	0.199913	-0.211390
C	-2.757401	-0.986365	0.497117
C	-3.764274	-1.939387	0.392099
C	-1.543631	-1.338395	1.313743
C	-4.895519	-1.671486	-0.355494
C	-0.071634	0.173395	-1.613525
C	-4.994514	-0.443973	-0.980643
C	2.319934	-0.047265	-0.933925
C	3.260473	0.874666	0.900034
C	4.506745	-0.419792	-0.604242
C	4.489289	0.337175	0.561324
C	1.904301	2.148500	2.365679
C	5.711406	-1.755077	-2.147686
H	0.446557	1.135931	0.138209
H	-3.677893	-2.893256	0.891879
H	-5.685568	-2.401866	-0.445662
H	-5.867141	-0.180130	-1.562667
H	1.390105	-0.834508	-2.557017
H	5.372673	0.492839	1.162704
H	2.077224	2.701108	3.284498
H	1.528956	2.837130	1.608469
H	1.169554	1.366952	2.559957
H	5.431408	-1.185057	-3.032587
H	5.073747	-2.634675	-2.067280
H	6.746308	-2.071886	-2.239785

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	1.810955
S1	N10	1.654738
S1	O5	1.449289
S1	O6	1.444254
F2	C18	1.331979
F3	C18	1.339572
F4	C18	1.332349
O7	C20	1.214294
O8	C26	1.425860
O8	C23	1.321651
O9	C27	1.426498
O9	C24	1.321627
N10	C20	1.370637
N10	H28	1.033114
N11	C21	1.325500
N11	C15	1.311156
N12	C22	1.380308
N12	C20	1.369428
N12	H32	1.011727
N13	C23	1.330078
N13	C22	1.321892
N14	C24	1.326100
N14	C22	1.318928
C15	C16	1.395620
C16	C18	1.504673
C16	C17	1.390350
C17	C19	1.382166
C17	H29	1.080328
C19	C21	1.381086
C19	H30	1.079705
C21	H31	1.081593
C23	C25	1.383333
C24	C25	1.389909
C25	H33	1.079934
C26	H35	1.090166
C26	H36	1.090144
C26	H34	1.086051
C27	H38	1.089388
C27	H37	1.089207
C27	H39	1.086219

Solvation input


CPCM Dielectric	-0.05085598Eh
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	-1850.43718902	Eh
Nuclear Repulsion	2963.95768025	Eh
Electronic Energy	-4814.39486926	Eh
One Electron Energy	-8439.55829789	Eh
Two Electron Energy	3625.16342863	Eh
Potential Energy	-3694.59191124	Eh
Kinetic Energy	1844.15472223	Eh
Virial Ratio	2.00340669
Dispersion correction	-0.021868201	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	16.39609	-15.43759	0.95851
y	0.55146	-3.65711	-3.10565
z	-6.16640	6.85711	0.69071
μ [Debye]			8.44585

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1850.43718902	Eh
Final Single Point Energy	-1850.45905722
CPCM Dielectric	-0.05085598	Eh
Nuclear Repulsion	2963.95768025	Eh
Dispersion correction	-0.021868201	Eh

Report data

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