tetraconazole_CONF212_octanol

Title:	tetraconazole_CONF212_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/206173
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_CONF212_octanol
Cl	-1.501622	-0.252210	-2.455596
Cl	-4.813340	3.009309	0.171672
F	3.593208	0.483813	-1.536559
F	4.087088	1.643644	0.215956
F	4.646919	-1.778435	-0.313039
F	5.183612	-0.551143	1.413450
O	2.674988	-0.074154	0.418018
N	-0.966884	-2.162910	0.861638
N	-2.115873	-1.936845	1.500709
N	-2.366198	-3.578834	0.000159
C	0.298220	-0.192266	0.095841
C	0.204619	-1.351741	1.097167
C	1.479718	0.720194	0.402400
C	-0.976483	0.613736	0.076393
C	-1.847157	0.641134	-1.009651
C	-1.350048	1.348937	1.199918
C	3.763799	0.390279	-0.191666
C	-3.027785	1.369979	-0.992642
C	-2.515479	2.090782	1.247861
C	-1.131510	-3.139396	-0.034209
C	-3.347868	2.093063	0.141375
C	4.957350	-0.524549	0.081551
C	-2.923717	-2.809963	0.955858
H	0.470402	-0.622343	-0.892365
H	1.081566	-1.992106	1.017736
H	0.153190	-0.991124	2.124102
H	1.525386	1.512801	-0.346298
H	1.385013	1.191238	1.382368
H	-0.718734	1.341386	2.079484
H	-3.684036	1.369663	-1.851725
H	-2.768741	2.650649	2.137196
H	-0.334889	-3.492897	-0.670334
H	5.857627	-0.190196	-0.435754
H	-3.954783	-2.898203	1.261423

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	1.734421
Cl2	C21	1.728593
F3	C17	1.358892
F4	C17	1.357054
F5	C22	1.350666
F6	C22	1.351243
O7	C13	1.435236
O7	C17	1.331511
N8	C12	1.444260
N8	C20	1.335353
N8	N9	1.334051
N9	C23	1.308361
N10	C23	1.347349
N10	C20	1.311008
C11	C12	1.534861
C11	C13	1.523975
C11	C14	1.508272
C11	H24	1.091405
C12	H26	1.089626
C12	H25	1.088767
C13	H28	1.091416
C13	H27	1.091265
C14	C16	1.393693
C14	C15	1.392234
C15	C18	1.387583
C16	C19	1.382339
C16	H29	1.082705
C17	C22	1.528438
C18	C21	1.382497
C18	H30	1.081059
C19	C21	1.384626
C19	H31	1.080976
C20	H32	1.078992
C22	H33	1.090823
C23	H34	1.079006

Solvation input


CPCM Dielectric	-0.02836127Eh
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	-2061.44066849	Eh
Nuclear Repulsion	2320.46712915	Eh
Electronic Energy	-4381.90779764	Eh
One Electron Energy	-7452.82620169	Eh
Two Electron Energy	3070.91840405	Eh
Potential Energy	-4117.29825740	Eh
Kinetic Energy	2055.85758891	Eh
Virial Ratio	2.00271569
Dispersion correction	-0.018768665	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-8.63592	10.29900	1.66309
y	-5.52590	6.59408	1.06818
z	8.76378	-8.37759	0.38618
μ [Debye]			5.11906

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2061.44066849	Eh
Final Single Point Energy	-2061.45943715
CPCM Dielectric	-0.02836127	Eh
Nuclear Repulsion	2320.46712915	Eh
Dispersion correction	-0.018768665	Eh

Report data

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