tetraconazole_CONF175_octanol

Title:	tetraconazole_CONF175_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/206189
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_CONF175_octanol
Cl	-1.030461	0.894975	-2.832488
Cl	-3.380817	3.463760	1.221573
F	4.171850	-1.183801	0.495056
F	3.398069	-0.419523	-1.370113
F	4.098464	1.335519	1.585978
F	3.288195	2.119128	-0.285848
O	2.153027	-0.235847	0.477904
N	-1.555306	-2.604489	-0.022877
N	-1.095391	-3.247485	1.052560
N	-3.289609	-2.857589	1.255368
C	0.201895	-0.983832	-0.731496
C	-0.679537	-2.190105	-1.090771
C	1.322751	-1.378965	0.219994
C	-0.649659	0.160620	-0.239773
C	-1.272197	1.044154	-1.120488
C	-0.917448	0.339716	1.115410
C	3.382723	-0.207647	-0.026736
C	-2.108652	2.062179	-0.689286
C	-1.749559	1.343544	1.580027
C	-2.861964	-2.371412	0.114877
C	-2.338783	2.201125	0.667662
C	4.047664	1.138800	0.249846
C	-2.169672	-3.379585	1.789808
H	0.676245	-0.697144	-1.672648
H	-1.307258	-1.939744	-1.944537
H	-0.062627	-3.039040	-1.386446
H	0.963338	-1.725631	1.186645
H	1.888655	-2.204113	-0.216926
H	-0.471437	-0.319289	1.848247
H	-2.571186	2.730921	-1.401844
H	-1.931343	1.448991	2.640495
H	-3.450663	-1.863183	-0.633094
H	5.055577	1.189484	-0.164999
H	-2.144643	-3.875896	2.747597

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	1.735406
Cl2	C21	1.728265
F3	C17	1.359362
F4	C17	1.360069
F5	C22	1.351491
F6	C22	1.350853
O7	C13	1.436174
O7	C17	1.329515
N8	C12	1.441903
N8	N9	1.334740
N8	C20	1.334412
N9	C23	1.309605
N10	C23	1.346241
N10	C20	1.311476
C11	C12	1.536586
C11	C13	1.522426
C11	C14	1.508876
C11	H24	1.092229
C12	H26	1.090272
C12	H25	1.088867
C13	H28	1.091795
C13	H27	1.088012
C14	C15	1.394218
C14	C16	1.392949
C15	C18	1.386350
C16	C19	1.384178
C16	H29	1.081787
C17	C22	1.526946
C18	C21	1.383320
C18	H30	1.081153
C19	C21	1.383850
C19	H31	1.081091
C20	H32	1.079038
C22	H33	1.091125
C23	H34	1.079032

Solvation input


CPCM Dielectric	-0.02671839Eh
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	-2061.44170148	Eh
Nuclear Repulsion	2367.56635212	Eh
Electronic Energy	-4429.00805360	Eh
One Electron Energy	-7547.26563646	Eh
Two Electron Energy	3118.25758286	Eh
Potential Energy	-4117.29793302	Eh
Kinetic Energy	2055.85623154	Eh
Virial Ratio	2.00271686
Dispersion correction	-0.019395921	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-11.14995	11.81505	0.66510
y	-17.56131	16.94876	-0.61255
z	2.58252	-3.79333	-1.21080
μ [Debye]			3.84107

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2061.44170148	Eh
Final Single Point Energy	-2061.4610974
CPCM Dielectric	-0.02671839	Eh
Nuclear Repulsion	2367.56635212	Eh
Dispersion correction	-0.019395921	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License