flazasulfuron_CONF122_octanol

Title:	flazasulfuron_CONF122_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/428972
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_CONF122_octanol
S	-1.796565	1.375259	0.956626
F	-1.148262	0.698227	-1.957871
F	-0.602415	-1.305073	-1.378201
F	-1.948024	-0.980636	-3.015953
O	-2.147693	1.593094	2.338784
O	-1.708700	2.504514	0.054290
O	-0.918307	-1.165961	2.116419
O	5.586334	-1.474316	0.188359
O	3.212432	2.306708	-1.085758
N	-0.324385	0.620889	0.850641
N	-3.998432	0.042589	1.089028
N	1.213181	-1.035252	1.378093
N	3.396556	-1.253521	0.788158
N	2.191068	0.661673	0.125357
C	-2.950472	0.134627	0.307998
C	-2.788541	-0.609529	-0.862085
C	-3.789528	-1.531483	-1.147955
C	-1.615705	-0.538763	-1.802438
C	-4.885575	-1.645591	-0.313500
C	-0.068564	-0.560533	1.499561
C	-4.958488	-0.819029	0.791718
C	2.310469	-0.507534	0.731268
C	4.469547	-0.771403	0.177130
C	3.277325	1.138784	-0.475523
C	4.479552	0.451834	-0.483972
C	5.592870	-2.744586	0.834807
C	1.979307	3.021318	-1.085585
H	0.457068	1.085581	0.364080
H	-3.725280	-2.165035	-2.021135
H	-5.669324	-2.358524	-0.523417
H	-5.804998	-0.854498	1.465127
H	1.372477	-1.924062	1.835491
H	5.361305	0.837778	-0.974174
H	6.600047	-3.132575	0.707231
H	5.373688	-2.658316	1.899131
H	4.882736	-3.433420	0.376957
H	1.194625	2.470956	-1.606119
H	2.174351	3.944033	-1.625482
H	1.653754	3.268434	-0.074354

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	1.814218
S1	N10	1.657595
S1	O6	1.448153
S1	O5	1.442603
F2	C18	1.331468
F3	C18	1.339390
F4	C18	1.333532
O7	C20	1.212073
O8	C26	1.425315
O8	C23	1.319631
O9	C27	1.425224
O9	C24	1.319335
N10	C20	1.371969
N10	H28	1.031188
N11	C21	1.323815
N11	C15	1.310229
N12	C22	1.378735
N12	C20	1.372218
N12	H32	1.012211
N13	C23	1.325557
N13	C22	1.318832
N14	C24	1.329904
N14	C22	1.322282
C15	C16	1.396096
C16	C18	1.504931
C16	C17	1.390574
C17	C19	1.382264
C17	H29	1.080722
C19	C21	1.382038
C19	H30	1.080093
C21	H31	1.082274
C23	C25	1.390491
C24	C25	1.384674
C25	H33	1.080157
C26	H36	1.090142
C26	H35	1.090077
C26	H34	1.086838
C27	H39	1.090706
C27	H37	1.090679
C27	H38	1.086708

Solvation input


CPCM Dielectric	-0.04153962Eh
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	-1850.43706767	Eh
Nuclear Repulsion	2961.53214159	Eh
Electronic Energy	-4811.96920927	Eh
One Electron Energy	-8434.58645213	Eh
Two Electron Energy	3622.61724286	Eh
Potential Energy	-3694.59246445	Eh
Kinetic Energy	1844.15539678	Eh
Virial Ratio	2.00340626
Dispersion correction	-0.021786251	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	16.61033	-15.77107	0.83926
y	-3.04715	0.65300	-2.39415
z	5.66557	-7.50242	-1.83685
μ [Debye]			7.96129

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1850.43706767	Eh
Final Single Point Energy	-1850.45885392
CPCM Dielectric	-0.04153962	Eh
Nuclear Repulsion	2961.53214159	Eh
Dispersion correction	-0.021786251	Eh

Report data

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