Ethiprole_CONF12_octanol

Title:	Ethiprole_CONF12_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/352419
Program:	Orca 5.0.3 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C13H9Cl2F3N4OS
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

33
Ethiprole_CONF12_octanol
Cl	-0.529212	2.341933	1.131487
Cl	-0.676893	-2.173631	-1.753992
S	4.363306	-0.773650	0.207783
F	-5.551528	-1.186309	-0.240667
F	-5.319951	0.051943	1.503062
F	-5.588449	0.955022	-0.428376
O	4.114567	-2.034969	1.008441
N	0.629734	0.136602	-0.449925
N	1.162440	0.951216	-1.375016
N	1.224329	-1.461842	1.200872
N	4.125461	2.002374	-2.768165
C	1.553136	-0.560280	0.265165
C	2.779447	-0.167950	-0.251924
C	-0.764661	0.077907	-0.293999
C	2.453417	0.753039	-1.268188
C	-1.431735	1.063549	0.427413
C	-1.494121	-0.963519	-0.852884
C	-3.509518	-0.035730	0.020863
C	4.822368	0.502454	1.417194
C	-2.803059	1.019047	0.583940
C	-2.869331	-1.031294	-0.697186
C	6.158857	0.155840	2.042441
C	-4.999585	-0.061430	0.210360
C	3.365224	1.449502	-2.105636
H	4.864369	1.446791	0.871267
H	4.023977	0.562604	2.158353
H	-3.304235	1.796584	1.144974
H	-3.414998	-1.853120	-1.138826
H	1.983985	-1.871052	1.721984
H	0.338313	-1.392596	1.676413
H	6.949499	0.081363	1.296436
H	6.444357	0.936205	2.746019
H	6.115251	-0.781959	2.592767

Atom		x	y	z	BASIS SET
Atom		x	y	z	TYPE	(Primitive) / [Contracted]

MOLECULAR INFO


Multiplicity	1
Charge	0

Bond distances

Atom1	Atom2	Distance
Cl1	C16	1.715964
Cl2	C17	1.715875
S3	O7	1.514546
S3	C13	1.756933
S3	C19	1.817101
F4	C23	1.331698
F5	C23	1.336625
F6	C23	1.337131
N8	N9	1.342820
N8	C14	1.404313
N8	C12	1.360026
N9	C15	1.310461
N10	H29	1.008012
N10	C12	1.340327
N10	H30	1.007948
N11	C24	1.150031
C12	C13	1.387495
C13	C15	1.409719
C14	C16	1.391730
C14	C17	1.388896
C15	C24	1.420483
C16	C20	1.380946
C17	C21	1.385654
C18	C23	1.502288
C18	C21	1.384407
C18	C20	1.388774
C19	C22	1.515677
C19	H25	1.091592
C19	H26	1.091038
C20	H27	1.081897
C21	H28	1.080831
C22	H32	1.088808
C22	H33	1.088222
C22	H31	1.089580

Solvation input


CPCM Dielectric	-0.03494518Eh
Parameters:
Epsilon	9.8629
Refrac	1.4295
Epsilon function type	CPCM
Radii (Å):
Cl	2.3800
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	-2413.28593270	Eh
Nuclear Repulsion	2573.93484549	Eh
Electronic Energy	-4987.22077820	Eh
One Electron Energy	-8439.63116373	Eh
Two Electron Energy	3452.41038553	Eh
Potential Energy	-4820.39755649	Eh
Kinetic Energy	2407.11162378	Eh
Virial Ratio	2.00256503
Dispersion correction	-0.018986207	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	39.25751	-40.97154	-1.71403
y	-1.01724	0.97770	-0.03954
z	12.49344	-9.88096	2.61248
μ [Debye]			7.94267

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2413.2859327	Eh
Final Single Point Energy	-2413.30491891
CPCM Dielectric	-0.03494518	Eh
Nuclear Repulsion	2573.93484549	Eh
Dispersion correction	-0.018986207	Eh

Report data

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