flazasulfuron_CONF132_octanol

Title:	flazasulfuron_CONF132_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/428964
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_CONF132_octanol
S	-1.340651	0.962650	-0.318893
F	-3.770309	1.367654	2.335069
F	-4.036460	1.894572	0.264775
F	-5.552916	0.782354	1.291279
O	-1.143529	1.799895	0.847038
O	-1.913986	1.493798	-1.531588
O	-0.310085	-0.666292	-2.634453
O	6.268397	-1.175592	-1.091741
O	3.628322	1.167036	1.920064
N	0.151619	0.334098	-0.634121
N	-1.729564	-1.619496	-0.073679
N	1.800056	-0.749780	-1.852685
N	4.027746	-0.967764	-1.471034
N	2.686615	0.210076	0.071208
C	-2.316422	-0.477169	0.185825
C	-3.577854	-0.367594	0.772071
C	-4.228553	-1.557984	1.070877
C	-4.232639	0.929185	1.161130
C	-3.618813	-2.766038	0.784811
C	0.477319	-0.375204	-1.766604
C	-2.359097	-2.749426	0.216562
C	2.878223	-0.483850	-1.037975
C	5.088171	-0.718503	-0.716983
C	3.761599	0.462554	0.812376
C	5.024045	0.013866	0.463125
C	6.365054	-1.934131	-2.293591
C	2.342462	1.671831	2.270173
H	0.897496	0.487786	0.059453
H	-5.208547	-1.554286	1.527087
H	-4.112268	-3.701293	1.006029
H	-1.835726	-3.668354	-0.014292
H	2.021714	-1.276667	-2.687412
H	5.897609	0.219328	1.064500
H	6.046317	-1.359101	-3.163075
H	7.417580	-2.184693	-2.397825
H	5.782129	-2.853830	-2.238335
H	1.629255	0.868048	2.457159
H	1.952329	2.346419	1.507340
H	2.488028	2.230910	3.190762

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	1.811063
S1	N10	1.649641
S1	O5	1.448872
S1	O6	1.442727
F2	C18	1.335716
F3	C18	1.331882
F4	C18	1.334777
O7	C20	1.207435
O8	C26	1.424488
O8	C23	1.319965
O9	C27	1.425072
O9	C24	1.319481
N10	C20	1.375394
N10	H28	1.030047
N11	C21	1.325629
N11	C15	1.310212
N12	C20	1.377443
N12	C22	1.377285
N12	H32	1.011687
N13	C23	1.324849
N13	C22	1.320271
N14	C24	1.329912
N14	C22	1.322321
C15	C16	1.395314
C16	C18	1.503910
C16	C17	1.389145
C17	C19	1.383116
C17	H29	1.080985
C19	C21	1.382052
C19	H30	1.080341
C21	H31	1.082423
C23	C25	1.390371
C24	C25	1.384582
C25	H33	1.080269
C26	H36	1.090276
C26	H34	1.090071
C26	H35	1.086948
C27	H37	1.090731
C27	H38	1.090498
C27	H39	1.086850

Solvation input


CPCM Dielectric	-0.04093861Eh
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	-1850.43861602	Eh
Nuclear Repulsion	2853.72668953	Eh
Electronic Energy	-4704.16530555	Eh
One Electron Energy	-8219.31351545	Eh
Two Electron Energy	3515.14820990	Eh
Potential Energy	-3694.59565536	Eh
Kinetic Energy	1844.15703934	Eh
Virial Ratio	2.00340620
Dispersion correction	-0.019759020	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	34.20604	-32.80324	1.40280
y	-13.54413	10.37699	-3.16714
z	-3.18988	4.62806	1.43818
μ [Debye]			9.53325

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1850.43861602	Eh
Final Single Point Energy	-1850.45837504
CPCM Dielectric	-0.04093861	Eh
Nuclear Repulsion	2853.72668953	Eh
Dispersion correction	-0.019759020	Eh

Report data

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