flazasulfuron_CONF124_octanol

Title:	flazasulfuron_CONF124_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/428970
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_octanol
S	-1.833759	1.237656	1.111308
F	-1.844975	-0.603535	-3.130035
F	-1.107581	0.945914	-1.852210
F	-0.536087	-1.103791	-1.508109
O	-2.222788	1.269327	2.499155
O	-1.738133	2.475125	0.366383
O	-0.943427	-1.413209	1.968411
O	5.557407	-1.483206	0.004803
O	3.206573	2.455642	-0.706745
N	-0.348063	0.518585	0.943418
N	-4.021473	-0.122720	1.009543
N	1.193502	-1.186146	1.271511
N	3.373417	-1.334153	0.646467
N	2.177970	0.661911	0.262860
C	-2.953432	0.078060	0.277515
C	-2.748102	-0.512605	-0.970777
C	-3.726207	-1.404238	-1.397887
C	-1.553253	-0.308104	-1.862319
C	-4.843169	-1.634417	-0.617203
C	-0.090750	-0.732383	1.441870
C	-4.959739	-0.951867	0.579069
C	2.292044	-0.580844	0.699544
C	4.446358	-0.778023	0.102276
C	3.265417	1.212461	-0.268735
C	4.462633	0.526102	-0.379793
C	5.557216	-2.834462	0.456523
C	1.977905	3.169659	-0.601622
H	0.434375	1.044798	0.527202
H	-3.625896	-1.924465	-2.339896
H	-5.608429	-2.327198	-0.935831
H	-5.825208	-1.078870	1.216546
H	1.352600	-2.125648	1.611451
H	5.345127	0.970655	-0.816239
H	4.837442	-3.442691	-0.091803
H	6.559681	-3.207699	0.263946
H	5.347244	-2.905016	1.523818
H	1.648950	3.261451	0.434215
H	1.192724	2.710609	-1.203757
H	2.180671	4.163052	-0.992842

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	1.814812
S1	N10	1.659079
S1	O6	1.447545
S1	O5	1.441689
F2	C18	1.333973
F3	C18	1.330897
F4	C18	1.339108
O7	C20	1.211539
O8	C26	1.424761
O8	C23	1.319551
O9	C27	1.424955
O9	C24	1.319399
N10	C20	1.370980
N10	H28	1.030701
N11	C21	1.324060
N11	C15	1.310301
N12	C22	1.378525
N12	C20	1.372671
N12	H32	1.011699
N13	C23	1.325378
N13	C22	1.318961
N14	C24	1.329752
N14	C22	1.322175
C15	C16	1.396166
C16	C18	1.504770
C16	C17	1.390727
C17	C19	1.382047
C17	H29	1.080777
C19	C21	1.382219
C19	H30	1.080320
C21	H31	1.082379
C23	C25	1.390467
C24	C25	1.384467
C25	H33	1.080235
C26	H34	1.090265
C26	H36	1.090039
C26	H35	1.086889
C27	H38	1.090781
C27	H37	1.090686
C27	H39	1.086737

Solvation input


CPCM Dielectric	-0.04157122Eh
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	-1850.43681982	Eh
Nuclear Repulsion	2964.24882892	Eh
Electronic Energy	-4814.68564874	Eh
One Electron Energy	-8440.00165153	Eh
Two Electron Energy	3625.31600279	Eh
Potential Energy	-3694.60085923	Eh
Kinetic Energy	1844.16403941	Eh
Virial Ratio	2.00340142
Dispersion correction	-0.021829172	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	16.39303	-15.49404	0.89899
y	-3.75817	1.60664	-2.15153
z	5.20676	-7.35338	-2.14662
μ [Debye]			8.05604

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1850.43681982	Eh
Final Single Point Energy	-1850.458649
CPCM Dielectric	-0.04157122	Eh
Nuclear Repulsion	2964.24882892	Eh
Dispersion correction	-0.021829172	Eh

Report data

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