tetraconazole_CONF116_octanol

Title:	tetraconazole_CONF116_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/206211
Program:	Orca 4.2.1 - RELEASE
Author:	Pla Terrada, Paula
Formula:	C13H11Cl2F4N3O
Calculation type:	Single point
Method:

JOB |

Atomic coordinates [Å]

34
tetraconazole_CONF116_octanol
Cl	-1.610654	0.826217	-3.095424
Cl	-2.968020	3.563017	1.289523
F	2.802990	-0.295669	1.565257
F	4.025767	-1.271273	0.079266
F	4.998479	1.121984	0.881961
F	3.147315	2.119180	0.289355
O	2.140021	-0.264887	-0.568000
N	-1.497110	-2.675149	-0.140341
N	-0.794832	-3.431143	0.707373
N	-2.791275	-2.926056	1.582560
C	0.006511	-1.031407	-1.255760
C	-0.938549	-2.233773	-1.394878
C	1.295469	-1.424384	-0.552817
C	-0.707107	0.137493	-0.622612
C	-1.478448	1.021204	-1.376099
C	-0.680556	0.351200	0.753337
C	3.181274	-0.224267	0.263806
C	-2.175784	2.075495	-0.806716
C	-1.367993	1.390723	1.355243
C	-2.681532	-2.375317	0.397442
C	-2.108912	2.250816	0.563839
C	3.956164	1.070643	0.023192
C	-1.609969	-3.556663	1.724167
H	0.281609	-0.768826	-2.280396
H	-1.767043	-1.974147	-2.052097
H	-0.417793	-3.074351	-1.853188
H	1.128934	-1.778358	0.464866
H	1.770775	-2.234432	-1.110302
H	-0.110846	-0.307449	1.394709
H	-2.759030	2.744413	-1.424222
H	-1.319897	1.523040	2.427002
H	-3.421479	-1.773179	-0.106490
H	4.323711	1.142801	-1.001035
H	-1.344023	-4.130183	2.598559

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	1.735390
Cl2	C21	1.728165
F3	C17	1.357193
F4	C17	1.357735
F5	C22	1.351496
F6	C22	1.350744
O7	C13	1.434549
O7	C17	1.333326
N8	C12	1.442451
N8	N9	1.335418
N8	C20	1.334903
N9	C23	1.309226
N10	C23	1.346552
N10	C20	1.311435
C11	C12	1.535635
C11	C13	1.519859
C11	C14	1.508792
C11	H24	1.092935
C12	H26	1.089865
C12	H25	1.088919
C13	H28	1.092192
C13	H27	1.090280
C14	C15	1.394150
C14	C16	1.392699
C15	C18	1.386364
C16	C19	1.384005
C16	H29	1.081548
C17	C22	1.528117
C18	C21	1.383340
C18	H30	1.081176
C19	C21	1.383850
C19	H31	1.080966
C20	H32	1.078906
C22	H33	1.090568
C23	H34	1.078987

Solvation input


CPCM Dielectric	-0.02682333Eh
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	-2061.44308066	Eh
Nuclear Repulsion	2366.23976769	Eh
Electronic Energy	-4427.68284835	Eh
One Electron Energy	-7544.33118873	Eh
Two Electron Energy	3116.64834038	Eh
Potential Energy	-4117.29545726	Eh
Kinetic Energy	2055.85237660	Eh
Virial Ratio	2.00271941
Dispersion correction	-0.019432797	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-11.32461	11.28771	-0.03690
y	-17.63287	17.12818	-0.50469
z	-2.90381	0.83302	-2.07079
μ [Debye]			5.41841

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2061.44308066	Eh
CPCM Dielectric	-0.02682333	Eh
Nuclear Repulsion	2366.23976769	Eh
Dispersion correction	-0.019432797	Eh

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