tetraconazole_CONF502_octanol

Title:	tetraconazole_CONF502_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/206087
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_CONF502_octanol
Cl	-1.626535	0.381112	-2.807837
Cl	-1.516513	4.937773	-0.019179
F	3.306662	-1.029809	-0.679227
F	2.157674	0.793019	-0.795635
F	2.375141	1.145721	1.911982
F	4.290089	0.937568	0.881745
O	1.366013	-0.912860	0.411743
N	-1.377096	-3.180966	0.999131
N	-2.182610	-3.795717	0.132389
N	-0.934884	-5.290737	1.235785
C	-0.951669	-1.069624	-0.181284
C	-1.374654	-1.742293	1.127845
C	0.472775	-1.427068	-0.585547
C	-1.123146	0.428302	-0.134152
C	-1.413489	1.170977	-1.278242
C	-0.941094	1.146401	1.044744
C	2.452536	-0.242804	0.026108
C	-1.538901	2.550786	-1.259372
C	-1.059917	2.524644	1.099518
C	-0.638628	-4.082028	1.650096
C	-1.359990	3.216658	-0.059779
C	3.179634	0.271203	1.268201
C	-1.885580	-5.057768	0.311194
H	-1.597960	-1.474776	-0.963952
H	-0.709544	-1.505107	1.956469
H	-2.376520	-1.415758	1.407387
H	0.608977	-2.508764	-0.643905
H	0.688145	-1.023843	-1.575774
H	-0.707650	0.628930	1.964312
H	-1.771019	3.092906	-2.165393
H	-0.913903	3.044599	2.035943
H	0.085418	-3.814273	2.403685
H	3.456788	-0.536784	1.946223
H	-2.371273	-5.841280	-0.249669

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	1.734629
Cl2	C21	1.728694
F3	C17	1.358825
F4	C17	1.354671
F5	C22	1.351460
F6	C22	1.351481
O7	C13	1.434180
O7	C17	1.333500
N8	C12	1.444421
N8	C20	1.334542
N8	N9	1.333422
N9	C23	1.308805
N10	C23	1.346464
N10	C20	1.311640
C11	C12	1.531411
C11	C13	1.523232
C11	C14	1.508446
C11	H24	1.092890
C12	H26	1.090185
C12	H25	1.088690
C13	H27	1.091798
C13	H28	1.090653
C14	C15	1.394563
C14	C16	1.392338
C15	C18	1.385625
C16	C19	1.384440
C16	H29	1.080684
C17	C22	1.528290
C18	C21	1.383625
C18	H30	1.081040
C19	C21	1.383075
C19	H31	1.081002
C20	H32	1.078810
C22	H33	1.090583
C23	H34	1.079053

Solvation input


CPCM Dielectric	-0.02778744Eh
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	-2061.44281859	Eh
Nuclear Repulsion	2368.35484204	Eh
Electronic Energy	-4429.79766063	Eh
One Electron Energy	-7548.25069420	Eh
Two Electron Energy	3118.45303357	Eh
Potential Energy	-4117.29665006	Eh
Kinetic Energy	2055.85383147	Eh
Virial Ratio	2.00271857
Dispersion correction	-0.018967593	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-12.26489	12.15670	-0.10819
y	-19.56179	19.46497	-0.09682
z	8.25301	-6.99774	1.25527
μ [Debye]			3.21193

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2061.44281859	Eh
Final Single Point Energy	-2061.46178618
CPCM Dielectric	-0.02778744	Eh
Nuclear Repulsion	2368.35484204	Eh
Dispersion correction	-0.018967593	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License