tetraconazole_CONF639_water

Title:	tetraconazole_CONF639_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/433094
Program:	Orca 4.2.1 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C13H11Cl2F4N3O
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

34
tetraconazole_CONF639_water
Cl	-0.976768	-0.400696	-2.077115
Cl	-3.141437	3.656652	0.633564
F	3.812593	-1.056503	-0.284079
F	2.256943	0.151461	-1.162755
F	3.276622	2.389206	0.075386
F	4.690890	1.325331	-1.203435
O	2.381441	0.012046	1.068252
N	-1.657413	-2.748952	0.466121
N	-1.562125	-3.570605	-0.581526
N	-3.614901	-2.671374	-0.474644
C	0.313845	-1.284411	0.615469
C	-0.505698	-2.409410	1.263875
C	1.615317	-1.151000	1.400935
C	-0.499685	-0.016226	0.575966
C	-1.136640	0.443290	-0.573548
C	-0.722568	0.704060	1.748110
C	3.068524	0.058498	-0.079101
C	-1.945051	1.571919	-0.571235
C	-1.525713	1.828913	1.786908
C	-2.876881	-2.209321	0.504771
C	-2.130104	2.255577	0.615715
C	4.011675	1.260980	-0.036611
C	-2.755826	-3.491882	-1.107698
H	0.553263	-1.608337	-0.397123
H	0.098538	-3.307545	1.383331
H	-0.853666	-2.115096	2.253570
H	1.425003	-1.044147	2.467985
H	2.210649	-2.056731	1.274819
H	-0.267017	0.374446	2.673412
H	-2.424593	1.902901	-1.481773
H	-1.678961	2.358513	2.716598
H	-3.188252	-1.514690	1.269191
H	4.715276	1.195223	0.793567
H	-3.025519	-4.062654	-1.982125

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	1.731642
Cl2	C21	1.728041
F3	C17	1.356054
F4	C17	1.357060
F5	C22	1.351200
F6	C22	1.351648
O7	C17	1.338155
O7	C13	1.431887
N8	C12	1.441578
N8	C20	1.334091
N8	N9	1.334825
N9	C23	1.306896
N10	C23	1.346106
N10	C20	1.310504
C11	C12	1.535482
C11	H24	1.089767
C11	C14	1.507211
C11	C13	1.525970
C12	H25	1.089044
C12	H26	1.089586
C13	H28	1.091180
C13	H27	1.089143
C14	C15	1.392210
C14	C16	1.393704
C15	C18	1.388286
C16	C19	1.382694
C16	H29	1.082754
C17	C22	1.528824
C18	C21	1.382202
C18	H30	1.081013
C19	H31	1.080872
C19	C21	1.385288
C20	H32	1.078797
C22	H33	1.090217
C23	H34	1.078489

Solvation input


CPCM Dielectric	-0.03828031Eh
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	-2061.43180911	Eh
Nuclear Repulsion	2408.67246731	Eh
Electronic Energy	-4470.10427642	Eh
One Electron Energy	-7629.74869976	Eh
Two Electron Energy	3159.64442334	Eh
Potential Energy	-4117.31102793	Eh
Kinetic Energy	2055.87921881	Eh
Virial Ratio	2.00270083
Dispersion correction	-0.020183756	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-9.75978	10.98003	1.22025
y	-16.33059	15.83323	-0.49736
z	14.69729	-11.51145	3.18584
μ [Debye]			8.76311

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2061.43180911	Eh
Final Single Point Energy	-2061.45199287
CPCM Dielectric	-0.03828031	Eh
Nuclear Repulsion	2408.67246731	Eh
Dispersion correction	-0.020183756	Eh

Report data

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