tetraconazole_CONF1156_water

Title:	tetraconazole_CONF1156_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/206030
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_CONF1156_water
Cl	-1.901414	0.279568	-3.039404
Cl	-2.719634	4.985403	-0.655117
F	2.904190	1.049402	-0.132221
F	2.739484	0.758220	2.012798
F	3.627869	-1.509987	-0.494347
F	3.223036	-1.969514	1.603524
O	1.287711	-0.204653	0.761352
N	-0.791134	-2.754230	1.052984
N	-1.106330	-3.727634	0.194266
N	0.468161	-4.427409	1.632332
C	-0.767266	-0.717960	-0.331687
C	-1.324198	-1.421228	0.912339
C	0.749759	-0.788962	-0.426259
C	-1.271144	0.701849	-0.421144
C	-1.795568	1.237705	-1.597202
C	-1.204095	1.557891	0.678194
C	2.581033	0.145883	0.825154
C	-2.245472	2.546769	-1.683681
C	-1.638815	2.870449	0.623752
C	0.155443	-3.180688	1.888726
C	-2.161478	3.353167	-0.563266
C	3.611161	-0.989725	0.755550
C	-0.332727	-4.705996	0.588338
H	-1.124646	-1.276614	-1.198311
H	-1.092905	-0.888522	1.831979
H	-2.409038	-1.481650	0.841835
H	1.064510	-1.830508	-0.519829
H	1.083362	-0.258260	-1.319901
H	-0.802635	1.201618	1.616212
H	-2.653666	2.926367	-2.609915
H	-1.567401	3.501407	1.498328
H	0.562573	-2.565992	2.675015
H	4.615185	-0.652052	1.017525
H	-0.348528	-5.667692	0.099981

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	1.734698
Cl2	C21	1.727475
F3	C17	1.355487
F4	C17	1.345571
F5	C22	1.353955
F6	C22	1.352659
O7	C13	1.428716
O7	C17	1.341502
N8	C12	1.442509
N8	N9	1.335762
N8	C20	1.332794
N9	C23	1.308032
N10	C23	1.344974
N10	C20	1.310665
C11	C12	1.533740
C11	C13	1.521627
C11	C14	1.509223
C11	H24	1.091262
C12	H26	1.088806
C12	H25	1.087663
C13	H27	1.092081
C13	H28	1.091573
C14	C16	1.394936
C14	C15	1.394731
C15	C18	1.386918
C16	C19	1.383746
C16	H29	1.080730
C17	C22	1.534801
C18	C21	1.382990
C18	H30	1.081030
C19	C21	1.383909
C19	H31	1.080783
C20	H32	1.077894
C22	H33	1.091200
C23	H34	1.078704

Solvation input


CPCM Dielectric	-0.02862052Eh
Parameters:
Epsilon	78.3550
Refrac	1.0000
Epsilon function type	CPCM
Radii (Å):
Cl	2.3800
F	1.7300
O	1.5200
N	1.8900
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-2061.42928515	Eh
Nuclear Repulsion	2358.70908683	Eh
Electronic Energy	-4420.13837198	Eh
One Electron Energy	-7529.00694185	Eh
Two Electron Energy	3108.86856987	Eh
Potential Energy	-4117.30522061	Eh
Kinetic Energy	2055.87593546	Eh
Virial Ratio	2.00270121
Dispersion correction	-0.019255117	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-7.90981	8.02667	0.11686
y	-12.13063	13.13580	1.00517
z	5.93436	-5.39798	0.53638
μ [Debye]			2.91115

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2061.42928515	Eh
Final Single Point Energy	-2061.44854027
CPCM Dielectric	-0.02862052	Eh
Nuclear Repulsion	2358.70908683	Eh
Dispersion correction	-0.019255117	Eh

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