tetraconazole_CONF481_octanol

Title:	tetraconazole_CONF481_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/433212
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_CONF481_octanol
Cl	-1.658229	0.701852	-3.069384
Cl	-3.294220	3.425655	1.229199
F	2.824222	-0.229986	1.789341
F	4.045984	-1.069597	0.223364
F	4.283899	1.428637	-0.932521
F	4.959983	1.303333	1.139635
O	2.114017	-0.093926	-0.324407
N	-1.451817	-2.668924	-0.156330
N	-2.658057	-2.196264	0.162839
N	-1.933030	-3.612026	1.737982
C	0.074212	-0.970117	-1.169940
C	-0.775747	-2.236592	-1.356568
C	1.342120	-1.298400	-0.401362
C	-0.737381	0.151778	-0.570661
C	-1.569531	0.948402	-1.353826
C	-0.736984	0.407785	0.797593
C	3.173619	-0.067147	0.486552
C	-2.359009	1.954599	-0.819947
C	-1.513348	1.402493	1.364879
C	-1.031326	-3.512141	0.792486
C	-2.320280	2.171720	0.545542
C	3.868731	1.286110	0.344596
C	-2.906890	-2.788183	1.302216
H	0.386984	-0.685565	-2.177779
H	-1.537133	-2.065233	-2.114331
H	-0.149682	-3.055186	-1.713026
H	1.133035	-1.688287	0.597653
H	1.898231	-2.062793	-0.947974
H	-0.120417	-0.181117	1.462768
H	-2.990449	2.554439	-1.460193
H	-1.483863	1.570900	2.432314
H	-0.086144	-4.031554	0.744565
H	3.209260	2.113063	0.609641
H	-3.828346	-2.623286	1.838894

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	1.735452
Cl2	C21	1.728670
F3	C17	1.358622
F4	C17	1.354694
F5	C22	1.350447
F6	C22	1.350265
O7	C17	1.334589
O7	C13	1.432657
N8	C20	1.337191
N8	C12	1.443798
N8	N9	1.334276
N9	C23	1.307848
N10	C20	1.310347
N10	C23	1.347966
C11	C13	1.518576
C11	H24	1.092948
C11	C14	1.508797
C11	C12	1.536626
C12	H25	1.087786
C12	H26	1.090466
C13	H27	1.092593
C13	H28	1.091944
C14	C16	1.391998
C14	C15	1.392993
C15	C18	1.385906
C16	H29	1.081396
C16	C19	1.383473
C17	C22	1.527952
C18	C21	1.383185
C18	H30	1.080944
C19	C21	1.383533
C19	H31	1.081040
C20	H32	1.079563
C22	H33	1.090414
C23	H34	1.079025

Solvation input


CPCM Dielectric	-0.02979040Eh
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	-2061.44084011	Eh
Nuclear Repulsion	2351.77443278	Eh
Electronic Energy	-4413.21527288	Eh
One Electron Energy	-7515.16321853	Eh
Two Electron Energy	3101.94794565	Eh
Potential Energy	-4117.29893034	Eh
Kinetic Energy	2055.85809023	Eh
Virial Ratio	2.00271553
Dispersion correction	-0.019244851	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-11.74125	12.09939	0.35814
y	-16.57443	15.99929	-0.57514
z	-0.21110	-0.69924	-0.91034
μ [Debye]			2.88444

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2061.44084011	Eh
Final Single Point Energy	-2061.46008496
CPCM Dielectric	-0.0297904	Eh
Nuclear Repulsion	2351.77443278	Eh
Dispersion correction	-0.019244851	Eh

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