tetraconazole_CONF63_octanol

Title:	tetraconazole_CONF63_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/433199
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_CONF63_octanol
Cl	-1.491252	1.178463	-2.956628
Cl	-5.063497	2.730308	0.700853
F	3.764272	0.563923	1.671494
F	3.175611	-1.509541	1.550676
F	5.133817	0.323600	-0.708246
F	4.522952	-1.770310	-0.834471
O	2.518579	-0.103934	-0.055982
N	-0.677261	-2.059027	0.026326
N	-2.010155	-2.121274	0.048021
N	-1.150633	-3.236202	1.787896
C	0.235076	0.167126	-0.625707
C	0.020353	-1.311302	-0.991985
C	1.267827	0.357842	0.475499
C	-1.072164	0.839525	-0.290984
C	-1.928905	1.311665	-1.284322
C	-1.509771	0.970361	1.024535
C	3.496073	-0.428129	0.787741
C	-3.152093	1.895005	-0.996663
C	-2.726471	1.546560	1.346959
C	-0.178416	-2.727403	1.071555
C	-3.539921	2.006313	0.327035
C	4.776558	-0.756457	0.020585
C	-2.248950	-2.835816	1.117378
H	0.648660	0.637272	-1.522094
H	-0.563265	-1.386775	-1.906975
H	0.976333	-1.796680	-1.185024
H	1.349740	1.416055	0.730724
H	1.010758	-0.191020	1.384001
H	-0.896446	0.611008	1.840157
H	-3.788850	2.254568	-1.792967
H	-3.030854	1.628659	2.381041
H	0.879279	-2.825038	1.259768
H	5.593013	-1.033863	0.689027
H	-3.253195	-3.082955	1.424543

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	1.733750
Cl2	C21	1.727771
F3	C17	1.355403
F4	C17	1.361697
F5	C22	1.351056
F6	C22	1.350309
O7	C13	1.435301
O7	C17	1.331340
N8	C20	1.337190
N8	N9	1.334523
N8	C12	1.443162
N9	C23	1.308097
N10	C20	1.310430
N10	C23	1.347666
C11	H24	1.093434
C11	C13	1.521710
C11	C12	1.538186
C11	C14	1.507659
C12	H26	1.089382
C12	H25	1.087894
C13	H28	1.092113
C13	H27	1.091634
C14	C16	1.392555
C14	C15	1.394146
C15	C18	1.385360
C16	C19	1.384313
C16	H29	1.081916
C17	C22	1.528388
C18	C21	1.383827
C18	H30	1.081131
C19	C21	1.383228
C19	H31	1.081071
C20	H32	1.078738
C22	H33	1.091040
C23	H34	1.078859

Solvation input


CPCM Dielectric	-0.02625345Eh
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	-2061.44143876	Eh
Nuclear Repulsion	2334.34460136	Eh
Electronic Energy	-4395.78604012	Eh
One Electron Energy	-7480.22439815	Eh
Two Electron Energy	3084.43835803	Eh
Potential Energy	-4117.28906153	Eh
Kinetic Energy	2055.84762276	Eh
Virial Ratio	2.00272093
Dispersion correction	-0.019371150	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-7.46076	8.75674	1.29597
y	-6.56771	7.11843	0.55072
z	4.53388	-4.35701	0.17687
μ [Debye]			3.60731

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2061.44143876	Eh
Final Single Point Energy	-2061.46080991
CPCM Dielectric	-0.02625345	Eh
Nuclear Repulsion	2334.34460136	Eh
Dispersion correction	-0.019371150	Eh

Report data

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