tetraconazole_CONF272_octanol

Title:	tetraconazole_CONF272_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/206151
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_CONF272_octanol
Cl	-2.501561	-0.574398	-2.384048
Cl	-3.337013	3.704755	0.689607
F	4.325883	-0.435537	-1.040881
F	3.423943	1.505311	-0.771499
F	3.405223	1.125465	1.963718
F	5.376880	0.980617	1.027930
O	2.320032	-0.300464	-0.066841
N	-1.160818	-2.543865	0.616401
N	-1.757138	-3.391878	-0.221871
N	-3.115303	-2.894905	1.487199
C	0.140233	-1.007132	-0.793405
C	0.160265	-2.028525	0.348845
C	1.553796	-0.649067	-1.228449
C	-0.727329	0.181024	-0.450577
C	-1.933443	0.443628	-1.100228
C	-0.369606	1.055695	0.576733
C	3.516071	0.271976	-0.216358
C	-2.742375	1.519384	-0.760925
C	-1.151986	2.138979	0.935387
C	-1.981978	-2.248790	1.625745
C	-2.338693	2.361287	0.258005
C	4.180162	0.365137	1.156979
C	-2.923785	-3.576139	0.341110
H	-0.280881	-1.513656	-1.663534
H	0.809242	-2.867082	0.094362
H	0.530676	-1.593696	1.275528
H	2.005657	-1.518285	-1.712026
H	1.528942	0.171589	-1.948786
H	0.547986	0.896194	1.125034
H	-3.672606	1.690848	-1.284479
H	-0.836482	2.795338	1.734300
H	-1.710285	-1.578539	2.426635
H	4.322189	-0.617009	1.609123
H	-3.664324	-4.233007	-0.088402

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	1.734165
Cl2	C21	1.728534
F3	C17	1.355068
F4	C17	1.355649
F5	C22	1.352574
F6	C22	1.351889
O7	C13	1.434564
O7	C17	1.334373
N8	C12	1.443060
N8	C20	1.334222
N8	N9	1.333200
N9	C23	1.308421
N10	C23	1.346952
N10	C20	1.311901
C11	C12	1.532442
C11	C13	1.521721
C11	C14	1.510599
C11	H24	1.091342
C12	H25	1.090463
C12	H26	1.088587
C13	H27	1.092504
C13	H28	1.092236
C14	C16	1.395844
C14	C15	1.394890
C15	C18	1.388074
C16	C19	1.383566
C16	H29	1.080763
C17	C22	1.528316
C18	C21	1.382020
C18	H30	1.081128
C19	C21	1.384392
C19	H31	1.081024
C20	H32	1.079110
C22	H33	1.090512
C23	H34	1.079052

Solvation input


CPCM Dielectric	-0.02848364Eh
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	-2061.44225649	Eh
Nuclear Repulsion	2340.69883108	Eh
Electronic Energy	-4402.14108757	Eh
One Electron Energy	-7492.82282710	Eh
Two Electron Energy	3090.68173953	Eh
Potential Energy	-4117.29007208	Eh
Kinetic Energy	2055.84781559	Eh
Virial Ratio	2.00272123
Dispersion correction	-0.019240627	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-7.91400	9.34238	1.42838
y	-15.26325	14.73440	-0.52885
z	2.68825	-2.47670	0.21154
μ [Debye]			3.90868

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2061.44225649	Eh
Final Single Point Energy	-2061.46149712
CPCM Dielectric	-0.02848364	Eh
Nuclear Repulsion	2340.69883108	Eh
Dispersion correction	-0.019240627	Eh

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