tetraconazole_CONF148_octanol

Title:	tetraconazole_CONF148_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/206199
Program:	Orca 4.2.1 - RELEASE
Author:	Pla Terrada, Paula
Formula:	C13H11Cl2F4N3O
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

34
tetraconazole_CONF148_octanol
Cl	-1.159577	0.001105	-2.470446
Cl	-4.923970	2.872906	-0.006061
F	3.040336	-0.058590	-1.421840
F	4.050585	1.556449	-0.407459
F	4.319752	-1.894333	0.159552
F	5.333171	-0.276300	1.224300
O	2.703270	0.227051	0.771574
N	-0.888322	-2.069216	0.996326
N	-0.912868	-2.808528	-0.112403
N	-2.857081	-2.977797	0.984700
C	0.333428	-0.072466	0.274304
C	0.234567	-1.213670	1.293636
C	1.445633	0.906815	0.639501
C	-0.974177	0.671847	0.165658
C	-1.717760	0.746840	-1.010271
C	-1.503218	1.310684	1.286332
C	3.582898	0.294182	-0.228109
C	-2.930462	1.418772	-1.074502
C	-2.706958	1.991234	1.254478
C	-2.054168	-2.171250	1.636709
C	-3.413879	2.035926	0.064570
C	4.771599	-0.625120	0.045658
C	-2.109362	-3.336799	-0.076441
H	0.571350	-0.516787	-0.692008
H	1.142224	-1.815923	1.286315
H	0.101841	-0.835541	2.307637
H	1.496703	1.712212	-0.095592
H	1.264412	1.367670	1.610927
H	-0.964997	1.277578	2.225632
H	-3.485717	1.456451	-2.001404
H	-3.083556	2.474040	2.145310
H	-2.265475	-1.654320	2.559762
H	5.520134	-0.572720	-0.746851
H	-2.456430	-4.011164	-0.844050

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	1.731993
Cl2	C21	1.727975
F3	C17	1.357872
F4	C17	1.358019
F5	C22	1.352050
F6	C22	1.351383
O7	C13	1.435679
O7	C17	1.333273
N8	C12	1.442648
N8	C20	1.334053
N8	N9	1.332841
N9	C23	1.308419
N10	C23	1.346843
N10	C20	1.311603
C11	C12	1.533349
C11	C13	1.526224
C11	C14	1.508521
C11	H24	1.089856
C12	H26	1.090319
C12	H25	1.089313
C13	H27	1.091620
C13	H28	1.090365
C14	C16	1.394241
C14	C15	1.393323
C15	C18	1.387899
C16	C19	1.383168
C16	H29	1.083080
C17	C22	1.527441
C18	C21	1.382771
C18	H30	1.081145
C19	C21	1.384780
C19	H31	1.080976
C20	H32	1.078839
C22	H33	1.091385
C23	H34	1.079096

Solvation input


CPCM Dielectric	-0.03022706Eh
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	-2061.44140977	Eh
Nuclear Repulsion	2342.07858825	Eh
Electronic Energy	-4403.51999802	Eh
One Electron Energy	-7496.24232517	Eh
Two Electron Energy	3092.72232715	Eh
Potential Energy	-4117.29630499	Eh
Kinetic Energy	2055.85489522	Eh
Virial Ratio	2.00271737
Dispersion correction	-0.019203370	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-9.29260	10.20300	0.91040
y	-4.37759	5.79250	1.41491
z	11.01993	-9.87452	1.14540
μ [Debye]			5.17351

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2061.44140977	Eh
Final Single Point Energy	-2061.46061314
CPCM Dielectric	-0.03022706	Eh
Nuclear Repulsion	2342.07858825	Eh
Dispersion correction	-0.019203370	Eh

Report data

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