tetraconazole_CONF402_octanol

Title:	tetraconazole_CONF402_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/206111
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_CONF402_octanol
Cl	-1.405007	0.111038	-2.822145
Cl	-4.736811	3.104328	0.084992
F	4.159532	1.499344	0.093822
F	3.519901	0.239046	1.727073
F	5.147460	-0.730225	-1.224185
F	4.509693	-1.972782	0.456757
O	2.665369	-0.108714	-0.305700
N	-0.890938	-2.030812	0.972511
N	-1.345238	-2.691460	-0.091389
N	-2.771374	-2.891334	1.622014
C	0.275813	-0.237369	-0.224518
C	0.332845	-1.268454	0.907727
C	1.479729	0.693945	-0.189059
C	-0.981984	0.594380	-0.175131
C	-1.800540	0.800453	-1.283105
C	-1.364806	1.212640	1.013802
C	3.747904	0.239895	0.386830
C	-2.954041	1.568665	-1.216209
C	-2.508315	1.984473	1.114372
C	-1.750752	-2.150871	1.984604
C	-3.298516	2.151388	-0.010228
C	4.896243	-0.726846	0.102844
C	-2.472798	-3.193367	0.344629
H	0.303629	-0.789284	-1.164728
H	1.165841	-1.952192	0.748850
H	0.477188	-0.801970	1.882189
H	1.443033	1.385811	-1.032139
H	1.483024	1.284125	0.730406
H	-0.754317	1.094112	1.900690
H	-3.571051	1.706978	-2.093111
H	-2.773818	2.444534	2.055888
H	-1.591381	-1.694366	2.948800
H	5.802706	-0.456412	0.646586
H	-3.105348	-3.800522	-0.284317

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	1.732162
Cl2	C21	1.727962
F3	C17	1.357020
F4	C17	1.359499
F5	C22	1.350603
F6	C22	1.351677
O7	C13	1.436527
O7	C17	1.331543
N8	C12	1.443271
N8	C20	1.333427
N8	N9	1.332189
N9	C23	1.308974
N10	C23	1.346137
N10	C20	1.312031
C11	C12	1.532438
C11	C13	1.522503
C11	C14	1.508741
C11	H24	1.090586
C12	H26	1.089963
C12	H25	1.089322
C13	H28	1.092584
C13	H27	1.091242
C14	C16	1.393686
C14	C15	1.392877
C15	C18	1.387512
C16	C19	1.383276
C16	H29	1.083197
C17	C22	1.527717
C18	C21	1.382975
C18	H30	1.081105
C19	C21	1.384559
C19	H31	1.081018
C20	H32	1.078643
C22	H33	1.091084
C23	H34	1.079041

Solvation input


CPCM Dielectric	-0.02956363Eh
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	-2061.44224312	Eh
Nuclear Repulsion	2318.21184186	Eh
Electronic Energy	-4379.65408497	Eh
One Electron Energy	-7448.22208279	Eh
Two Electron Energy	3068.56799782	Eh
Potential Energy	-4117.30058502	Eh
Kinetic Energy	2055.85834191	Eh
Virial Ratio	2.00271609
Dispersion correction	-0.018695394	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-8.92392	10.26898	1.34506
y	-5.00811	6.36139	1.35328
z	8.73253	-7.40640	1.32613
μ [Debye]			5.90616

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2061.44224312	Eh
Final Single Point Energy	-2061.46093851
CPCM Dielectric	-0.02956363	Eh
Nuclear Repulsion	2318.21184186	Eh
Dispersion correction	-0.018695394	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License