tetraconazole_CONF451_octanol

Title:	tetraconazole_CONF451_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/206102
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_CONF451_octanol
Cl	-1.790903	-0.643478	-2.318300
Cl	-4.598551	3.441144	-0.330270
F	4.221179	1.379522	-0.194308
F	3.795424	0.512412	1.736597
F	4.891932	-1.131656	-1.159626
F	4.481180	-1.969184	0.816061
O	2.618821	-0.166042	-0.036553
N	-0.917869	-2.060624	1.019151
N	-2.190739	-1.733498	1.244107
N	-2.041998	-3.845680	0.515813
C	0.244052	-0.142440	-0.010848
C	0.153471	-1.107989	1.176716
C	1.496404	0.720924	0.081273
C	-0.979319	0.734312	-0.113575
C	-1.936982	0.594014	-1.114170
C	-1.203283	1.729713	0.834916
C	3.809333	0.235066	0.406968
C	-3.050190	1.417738	-1.192760
C	-2.303729	2.566152	0.788197
C	-0.843489	-3.319221	0.580009
C	-3.219205	2.403337	-0.237457
C	4.857040	-0.849052	0.160300
C	-2.827376	-2.832542	0.929789
H	0.337756	-0.739915	-0.919812
H	1.077647	-1.676526	1.269436
H	0.002976	-0.570744	2.113581
H	1.511944	1.441358	-0.738804
H	1.535627	1.271704	1.023862
H	-0.502420	1.863160	1.649438
H	-3.773727	1.286356	-1.985260
H	-2.440617	3.329326	1.541549
H	0.089942	-3.800330	0.331015
H	5.849013	-0.543388	0.496629
H	-3.900582	-2.910756	1.011736

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	1.732817
Cl2	C21	1.728656
F3	C17	1.356809
F4	C17	1.358318
F5	C22	1.350291
F6	C22	1.351292
O7	C13	1.435413
O7	C17	1.332260
N8	C12	1.442258
N8	C20	1.335082
N8	N9	1.333347
N9	C23	1.308434
N10	C23	1.347087
N10	C20	1.310612
C11	C12	1.533231
C11	C13	1.523899
C11	C14	1.508603
C11	H24	1.091775
C12	H26	1.090411
C12	H25	1.089005
C13	H28	1.092415
C13	H27	1.091693
C14	C16	1.393061
C14	C15	1.392118
C15	C18	1.387058
C16	C19	1.383038
C16	H29	1.082803
C17	C22	1.527693
C18	C21	1.382959
C18	H30	1.081121
C19	C21	1.384403
C19	H31	1.081070
C20	H32	1.079239
C22	H33	1.091127
C23	H34	1.079168

Solvation input


CPCM Dielectric	-0.02875022Eh
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	-2061.44244350	Eh
Nuclear Repulsion	2314.02619849	Eh
Electronic Energy	-4375.46864199	Eh
One Electron Energy	-7439.94812840	Eh
Two Electron Energy	3064.47948640	Eh
Potential Energy	-4117.30059143	Eh
Kinetic Energy	2055.85814793	Eh
Virial Ratio	2.00271628
Dispersion correction	-0.018453655	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-7.76430	9.54744	1.78313
y	-3.57193	4.84188	1.26995
z	7.88836	-7.08791	0.80044
μ [Debye]			5.92465

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2061.4424435	Eh
Final Single Point Energy	-2061.46089716
CPCM Dielectric	-0.02875022	Eh
Nuclear Repulsion	2314.02619849	Eh
Dispersion correction	-0.018453655	Eh

Report data

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