tetraconazole_CONF236_octanol

Title:	tetraconazole_CONF236_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/206168
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_CONF236_octanol
Cl	-2.153246	0.452770	-2.716062
Cl	-1.853990	5.108655	-0.113216
F	3.356093	-1.231623	-0.963991
F	2.631636	0.788926	-1.192208
F	3.664666	-0.809010	1.752876
F	2.948719	1.239327	1.494437
O	1.504024	-0.621425	0.119148
N	-0.894462	-2.930207	1.037279
N	-1.750592	-3.685163	0.348849
N	-0.126614	-4.948604	1.229667
C	-0.836079	-0.839750	-0.251520
C	-1.054584	-1.498267	1.114184
C	0.546602	-1.118370	-0.822513
C	-1.107152	0.643932	-0.210450
C	-1.696606	1.314374	-1.281744
C	-0.734338	1.422340	0.883235
C	2.704383	-0.237885	-0.307531
C	-1.934519	2.679935	-1.266291
C	-0.956131	2.787904	0.930359
C	0.071755	-3.693057	1.551952
C	-1.560543	3.405936	-0.149679
C	3.565571	0.210965	0.871596
C	-1.251016	-4.886098	0.491947
H	-1.541705	-1.309822	-0.940019
H	-0.356596	-1.143931	1.869600
H	-2.060586	-1.279878	1.471248
H	0.701246	-2.189648	-0.970393
H	0.646857	-0.635764	-1.796883
H	-0.262040	0.963462	1.739885
H	-2.401748	3.164265	-2.112316
H	-0.654078	3.355998	1.798995
H	0.878636	-3.297020	2.148821
H	4.563571	0.519594	0.556557
H	-1.719778	-5.752573	0.052063

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	1.734402
Cl2	C21	1.728205
F3	C17	1.357638
F4	C17	1.357308
F5	C22	1.351600
F6	C22	1.351283
O7	C13	1.431900
O7	C17	1.330421
N8	C12	1.442916
N8	C20	1.334318
N8	N9	1.332986
N9	C23	1.308548
N10	C23	1.346261
N10	C20	1.311341
C11	C12	1.531841
C11	C13	1.521666
C11	C14	1.508801
C11	H24	1.092203
C12	H26	1.089600
C12	H25	1.087839
C13	H27	1.092438
C13	H28	1.091951
C14	C15	1.394496
C14	C16	1.393218
C15	C18	1.386217
C16	C19	1.384261
C16	H29	1.080502
C17	C22	1.527564
C18	C21	1.383386
C18	H30	1.081035
C19	C21	1.383387
C19	H31	1.080970
C20	H32	1.078960
C22	H33	1.091103
C23	H34	1.078895

Solvation input


CPCM Dielectric	-0.02515895Eh
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	-2061.44321119	Eh
Nuclear Repulsion	2355.41412864	Eh
Electronic Energy	-4416.85733983	Eh
One Electron Energy	-7522.38265715	Eh
Two Electron Energy	3105.52531732	Eh
Potential Energy	-4117.31040198	Eh
Kinetic Energy	2055.86719079	Eh
Virial Ratio	2.00271225
Dispersion correction	-0.018604925	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-8.67240	9.09819	0.42579
y	-14.87030	15.79598	0.92568
z	6.58138	-6.14430	0.43708
μ [Debye]			2.81810

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2061.44321119	Eh
Final Single Point Energy	-2061.46181612
CPCM Dielectric	-0.02515895	Eh
Nuclear Repulsion	2355.41412864	Eh
Dispersion correction	-0.018604925	Eh

Report data

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