tetraconazole_CONF81_octanol

Title:	tetraconazole_CONF81_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/433191
Program:	Orca 4.2.1 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C13H11Cl2F4N3O
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

34
tetraconazole_CONF81_octanol
Cl	-1.094560	0.745204	-2.874352
Cl	-3.273984	3.433510	1.198084
F	4.218401	-1.134394	0.053413
F	3.167637	-0.063644	-1.496997
F	4.186724	1.116588	1.647531
F	3.129731	2.200690	0.071184
O	2.186222	-0.323817	0.498167
N	-1.556245	-2.616884	-0.028230
N	-1.134109	-3.193489	1.099575
N	-3.324250	-2.753313	1.221955
C	0.240496	-1.060045	-0.776005
C	-0.647334	-2.275648	-1.093979
C	1.375674	-1.458020	0.160405
C	-0.598643	0.091185	-0.279395
C	-1.262647	0.945658	-1.158275
C	-0.808346	0.310534	1.080208
C	3.331167	-0.123619	-0.148345
C	-2.083634	1.974532	-0.722824
C	-1.623081	1.326437	1.549079
C	-2.861114	-2.352397	0.062404
C	-2.254456	2.154987	0.637837
C	3.981677	1.180632	0.313043
C	-2.227345	-3.256232	1.818149
H	0.691267	-0.784068	-1.731091
H	-1.249452	-2.068917	-1.976793
H	-0.033309	-3.146843	-1.323510
H	1.015517	-1.856976	1.106561
H	1.964132	-2.250090	-0.307462
H	-0.329582	-0.324320	1.813380
H	-2.579771	2.619387	-1.434849
H	-1.758276	1.464882	2.612784
H	-3.423248	-1.886852	-0.732041
H	4.929927	1.367232	-0.193690
H	-2.233902	-3.687087	2.807493

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	C15	1.735902
Cl2	C21	1.728564
F3	C17	1.359984
F4	C17	1.359853
F5	C22	1.351667
F6	C22	1.350861
O7	C17	1.330021
O7	C13	1.434395
N8	C12	1.441660
N8	N9	1.335147
N8	C20	1.334485
N9	C23	1.309752
N10	C23	1.345948
N10	C20	1.311407
C11	C12	1.538519
C11	H24	1.091580
C11	C13	1.524427
C11	C14	1.508677
C12	H26	1.090271
C12	H25	1.088414
C13	H27	1.088159
C13	H28	1.092043
C14	C16	1.393058
C14	C15	1.394079
C15	C18	1.386441
C16	C19	1.384085
C16	H29	1.081571
C17	C22	1.528762
C18	C21	1.383164
C18	H30	1.081189
C19	C21	1.384013
C19	H31	1.081163
C20	H32	1.078828
C22	H33	1.091227
C23	H34	1.079111

Solvation input


CPCM Dielectric	-0.02670832Eh
Parameters:
Epsilon	9.8629
Refrac	1.0000
Epsilon function type	CPCM
Radii (Å):
Cl	2.3800
F	1.7300
O	1.6280
N	1.8900
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-2061.44130214	Eh
Nuclear Repulsion	2379.70499094	Eh
Electronic Energy	-4441.14629309	Eh
One Electron Energy	-7571.60163236	Eh
Two Electron Energy	3130.45533927	Eh
Potential Energy	-4117.28840926	Eh
Kinetic Energy	2055.84710712	Eh
Virial Ratio	2.00272111
Dispersion correction	-0.019696521	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-10.65315	11.39810	0.74495
y	-17.76066	17.11198	-0.64868
z	2.57506	-3.86448	-1.28942
μ [Debye]			4.12864

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2061.44130214	Eh
Final Single Point Energy	-2061.46099867
CPCM Dielectric	-0.02670832	Eh
Nuclear Repulsion	2379.70499094	Eh
Dispersion correction	-0.019696521	Eh

Report data

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