tetraconazole_CONF255_octanol

Title:	tetraconazole_CONF255_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/433253
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_CONF255_octanol
Cl	-0.355744	0.514617	-2.024318
Cl	-3.307663	3.436272	1.331872
F	4.367262	-0.685744	0.344012
F	2.932832	-0.683194	-1.264267
F	2.694609	2.075687	-1.030353
F	4.704410	1.327984	-1.448276
O	2.304529	0.062773	0.749987
N	-1.645817	-2.772009	0.262464
N	-2.779791	-2.537497	0.924328
N	-3.214201	-3.076544	-1.203938
C	0.317937	-1.297970	0.424358
C	-0.355394	-2.594696	0.885859
C	1.647175	-1.144306	1.154389
C	-0.570647	-0.095811	0.623648
C	-0.933370	0.763674	-0.408966
C	-1.076784	0.192080	1.889387
C	3.292535	-0.010795	-0.143388
C	-1.774176	1.849609	-0.205449
C	-1.908834	1.269615	2.128722
C	-1.918004	-3.086137	-1.006079
C	-2.255817	2.089759	1.067572
C	3.740902	1.405143	-0.503219
C	-3.692605	-2.733464	0.007490
H	0.531843	-1.418190	-0.637615
H	0.276932	-3.446503	0.634694
H	-0.513993	-2.616193	1.962744
H	1.497972	-1.052032	2.230690
H	2.275774	-2.022831	0.991809
H	-0.820257	-0.446387	2.725750
H	-2.044145	2.495034	-1.029592
H	-2.283324	1.459242	3.124984
H	-1.155930	-3.320063	-1.733528
H	4.122856	1.945165	0.363814
H	-4.745060	-2.629874	0.221630

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	1.733506
Cl2	C21	1.728968
F3	C17	1.359468
F4	C17	1.355683
F5	C22	1.349899
F6	C22	1.351826
O7	C17	1.334049
O7	C13	1.432723
N8	N9	1.333775
N8	C20	1.334902
N8	C12	1.444040
N9	C23	1.308520
N10	C20	1.311246
N10	C23	1.346897
C11	C12	1.532272
C11	H24	1.089952
C11	C13	1.524281
C11	C14	1.508139
C12	H26	1.088713
C12	H25	1.090181
C13	H28	1.092417
C13	H27	1.090504
C14	C15	1.391608
C14	C16	1.393252
C15	C18	1.388391
C16	C19	1.382270
C16	H29	1.083028
C17	C22	1.528199
C18	H30	1.081050
C18	C21	1.382112
C19	H31	1.081082
C19	C21	1.385306
C20	H32	1.079194
C22	H33	1.090531
C23	H34	1.079003

Solvation input


CPCM Dielectric	-0.03214240Eh
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	-2061.44013919	Eh
Nuclear Repulsion	2392.63111887	Eh
Electronic Energy	-4454.07125806	Eh
One Electron Energy	-7597.67675906	Eh
Two Electron Energy	3143.60550100	Eh
Potential Energy	-4117.30196634	Eh
Kinetic Energy	2055.86182716	Eh
Virial Ratio	2.00271337
Dispersion correction	-0.019627870	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-11.50204	12.95341	1.45136
y	-17.71309	16.82338	-0.88971
z	12.36981	-10.41679	1.95303
μ [Debye]			6.58534

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2061.44013919	Eh
Final Single Point Energy	-2061.45976706
CPCM Dielectric	-0.0321424	Eh
Nuclear Repulsion	2392.63111887	Eh
Dispersion correction	-0.019627870	Eh

Report data

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