tetraconazole_CONF738_water

Title:	tetraconazole_CONF738_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/205853
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_CONF738_water
Cl	-1.580918	0.397406	-2.853106
Cl	-1.435029	4.971263	-0.097067
F	3.168064	-0.669977	-0.743481
F	1.837524	1.020197	-0.597316
F	4.043224	1.220650	0.964124
F	3.513295	-0.622495	2.006818
O	1.301238	-0.880835	0.458958
N	-1.451504	-3.152837	0.998332
N	-0.515860	-3.878617	1.617740
N	-1.835348	-5.199136	0.372378
C	-1.013351	-1.046024	-0.198531
C	-1.497620	-1.710846	1.093693
C	0.425689	-1.406653	-0.549489
C	-1.180132	0.452411	-0.163290
C	-1.407447	1.193237	-1.322065
C	-1.032601	1.173118	1.019155
C	2.286774	-0.060259	0.089630
C	-1.492517	2.576054	-1.318193
C	-1.109894	2.554993	1.058816
C	-2.218671	-3.950690	0.256019
C	-1.338570	3.245824	-0.117388
C	3.008447	0.438581	1.340603
C	-0.791738	-5.092215	1.214752
H	-1.624145	-1.449075	-1.011002
H	-0.897999	-1.440320	1.959041
H	-2.524084	-1.408493	1.298381
H	0.565730	-2.487680	-0.580800
H	0.669925	-1.025531	-1.541606
H	-0.850292	0.656498	1.950977
H	-1.672948	3.117294	-2.236192
H	-0.988122	3.078122	1.996615
H	-3.044066	-3.587388	-0.335861
H	2.345343	1.001635	1.998374
H	-0.215751	-5.940291	1.549637

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	1.734222
Cl2	C21	1.728253
F3	C17	1.357388
F4	C17	1.356873
F5	C22	1.350604
F6	C22	1.350776
O7	C13	1.435283
O7	C17	1.334552
N8	C12	1.445876
N8	N9	1.336358
N8	C20	1.332720
N9	C23	1.308177
N10	C23	1.345417
N10	C20	1.311142
C11	C12	1.531779
C11	C13	1.524487
C11	C14	1.508100
C11	H24	1.093448
C12	H26	1.089469
C12	H25	1.086994
C13	H27	1.090510
C13	H28	1.090505
C14	C15	1.394007
C14	C16	1.392609
C15	C18	1.385437
C16	C19	1.384603
C16	H29	1.080937
C17	C22	1.527935
C18	C21	1.383555
C18	H30	1.080841
C19	C21	1.383111
C19	H31	1.080722
C20	H32	1.078697
C22	H33	1.090596
C23	H34	1.078491

Solvation input


CPCM Dielectric	-0.03401188Eh
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	-2061.43044509	Eh
Nuclear Repulsion	2369.27991688	Eh
Electronic Energy	-4430.71036197	Eh
One Electron Energy	-7549.79352028	Eh
Two Electron Energy	3119.08315831	Eh
Potential Energy	-4117.30943768	Eh
Kinetic Energy	2055.87899259	Eh
Virial Ratio	2.00270028
Dispersion correction	-0.019222702	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-15.34735	13.57560	-1.77175
y	-16.99754	17.93011	0.93257
z	7.10660	-6.64057	0.46603
μ [Debye]			5.22522

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2061.43044509	Eh
Final Single Point Energy	-2061.44966779
CPCM Dielectric	-0.03401188	Eh
Nuclear Repulsion	2369.27991688	Eh
Dispersion correction	-0.019222702	Eh

Report data

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