tetraconazole_CONF8_octanol

Title:	tetraconazole_CONF8_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/433192
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_CONF8_octanol
Cl	-1.489624	1.069978	-2.882598
Cl	-4.985620	2.645226	0.839473
F	3.944140	0.759070	1.471420
F	3.459537	-1.342555	1.573188
F	5.117390	0.375021	-0.995649
F	4.628653	-1.751708	-0.881495
O	2.602979	-0.114743	-0.085560
N	-0.824656	-2.026509	-0.032731
N	-0.477458	-2.299164	1.226483
N	-2.619307	-2.844361	0.871639
C	0.307622	0.117718	-0.576478
C	0.071495	-1.359414	-0.944756
C	1.361396	0.293591	0.509151
C	-0.995497	0.788876	-0.222876
C	-1.885553	1.229481	-1.202090
C	-1.398245	0.944306	1.101994
C	3.658068	-0.321314	0.699828
C	-3.110064	1.800046	-0.892774
C	-2.613032	1.512688	1.445087
C	-2.105363	-2.347312	-0.227687
C	-3.462377	1.935896	0.438524
C	4.888969	-0.649346	-0.144773
C	-1.583181	-2.789813	1.729543
H	0.711310	0.595090	-1.473638
H	-0.374300	-1.427481	-1.935291
H	1.013506	-1.905438	-0.983085
H	1.424438	1.343557	0.802029
H	1.146636	-0.309922	1.391867
H	-0.754650	0.613153	1.905589
H	-3.774463	2.131712	-1.678570
H	-2.888468	1.616628	2.485359
H	-2.608573	-2.211984	-1.172627
H	5.774730	-0.819339	0.469166
H	-1.643000	-3.126404	2.753056

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	1.733871
Cl2	C21	1.727477
F3	C17	1.358095
F4	C17	1.358347
F5	C22	1.351108
F6	C22	1.351194
O7	C13	1.435948
O7	C17	1.331435
N8	N9	1.334356
N8	C20	1.334591
N8	C12	1.442183
N9	C23	1.310126
N10	C23	1.346303
N10	C20	1.311379
C11	H24	1.093501
C11	C13	1.523142
C11	C12	1.540553
C11	C14	1.507848
C12	H26	1.089493
C12	H25	1.088359
C13	H28	1.090659
C13	H27	1.091870
C14	C16	1.393429
C14	C15	1.394702
C15	C18	1.385874
C16	C19	1.384369
C16	H29	1.081500
C17	C22	1.528422
C18	C21	1.383811
C18	H30	1.081159
C19	C21	1.383351
C19	H31	1.081126
C20	H32	1.079095
C22	H33	1.091051
C23	H34	1.079097

Solvation input


CPCM Dielectric	-0.02514974Eh
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	-2061.44204221	Eh
Nuclear Repulsion	2334.46519171	Eh
Electronic Energy	-4395.90723392	Eh
One Electron Energy	-7480.85247327	Eh
Two Electron Energy	3084.94523935	Eh
Potential Energy	-4117.28846696	Eh
Kinetic Energy	2055.84642475	Eh
Virial Ratio	2.00272181
Dispersion correction	-0.019299230	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-9.01676	9.68124	0.66449
y	-6.52284	7.09532	0.57248
z	4.07115	-4.33772	-0.26657
μ [Debye]			2.33006

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2061.44204221	Eh
Final Single Point Energy	-2061.46134144
CPCM Dielectric	-0.02514974	Eh
Nuclear Repulsion	2334.46519171	Eh
Dispersion correction	-0.019299230	Eh

Report data

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