tetraconazole_CONF314_octanol

Title:	tetraconazole_CONF314_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/206134
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_CONF314_octanol
Cl	-2.849251	0.368626	-2.508964
Cl	-2.512546	5.056790	0.014721
F	2.768330	-2.101516	0.578514
F	3.521457	-0.860706	-1.018246
F	2.921503	0.042669	2.317265
F	3.753680	1.259138	0.705774
O	1.611529	-0.286495	-0.014269
N	-0.651760	-2.825975	0.716148
N	-1.179220	-3.604503	-0.230014
N	0.156039	-4.799396	1.110046
C	-0.710818	-0.685405	-0.511056
C	-0.983088	-1.422167	0.802912
C	0.722317	-0.824582	-1.001588
C	-1.163313	0.751906	-0.397078
C	-2.120445	1.307479	-1.245651
C	-0.643800	1.590820	0.589977
C	2.822571	-0.814517	0.142451
C	-2.543340	2.623873	-1.130086
C	-1.042196	2.908687	0.728303
C	0.140709	-3.549303	1.507881
C	-1.994335	3.415345	-0.138995
C	3.620214	-0.004507	1.161024
C	-0.664880	-4.776517	0.043565
H	-1.306291	-1.179856	-1.280111
H	-0.412759	-1.009418	1.633128
H	-2.039048	-1.325544	1.056345
H	0.939049	-1.875320	-1.206899
H	0.851254	-0.271799	-1.934022
H	0.098628	1.217435	1.280617
H	-3.290387	3.019608	-1.803377
H	-0.611938	3.525642	1.504575
H	0.666506	-3.132932	2.352135
H	4.606381	-0.432732	1.346076
H	-0.892431	-5.650064	-0.548013

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	1.734521
Cl2	C21	1.728153
F3	C17	1.359948
F4	C17	1.355652
F5	C22	1.351782
F6	C22	1.349765
O7	C13	1.433539
O7	C17	1.330410
N8	C12	1.444986
N8	N9	1.333995
N8	C20	1.333436
N9	C23	1.308819
N10	C23	1.346036
N10	C20	1.311960
C11	C12	1.530837
C11	C13	1.521140
C11	C14	1.511160
C11	H24	1.091107
C12	H26	1.090237
C12	H25	1.088529
C13	H27	1.092326
C13	H28	1.091617
C14	C16	1.395689
C14	C15	1.394575
C15	C18	1.387476
C16	C19	1.383700
C16	H29	1.080555
C17	C22	1.526382
C18	C21	1.382062
C18	H30	1.080743
C19	C21	1.384008
C19	H31	1.080904
C20	H32	1.078236
C22	H33	1.090938
C23	H34	1.079272

Solvation input


CPCM Dielectric	-0.02494607Eh
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	-2061.44157185	Eh
Nuclear Repulsion	2343.73992785	Eh
Electronic Energy	-4405.18149970	Eh
One Electron Energy	-7499.10554910	Eh
Two Electron Energy	3093.92404940	Eh
Potential Energy	-4117.30611684	Eh
Kinetic Energy	2055.86454498	Eh
Virial Ratio	2.00271274
Dispersion correction	-0.018808133	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-6.13140	6.53498	0.40358
y	-12.46360	13.17336	0.70975
z	3.30191	-2.76136	0.54055
μ [Debye]			2.48892

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2061.44157185	Eh
Final Single Point Energy	-2061.46037999
CPCM Dielectric	-0.02494607	Eh
Nuclear Repulsion	2343.73992785	Eh
Dispersion correction	-0.018808133	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License