tetraconazole_CONF234_water

Title:	tetraconazole_CONF234_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/205975
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_CONF234_water
Cl	-0.725486	0.685063	-2.904970
Cl	-3.360999	3.517950	0.778441
F	3.569657	-0.657188	-0.768280
F	2.261384	1.056517	-0.849463
F	4.747030	1.682644	-0.045246
F	4.640969	0.238970	1.588252
O	2.068506	-0.368500	0.866398
N	-1.557490	-2.711384	0.132728
N	-1.167444	-3.460669	1.169630
N	-3.268715	-2.736582	1.474124
C	0.224838	-1.127264	-0.610931
C	-0.652605	-2.348616	-0.930550
C	1.266753	-1.479940	0.445097
C	-0.629874	0.062205	-0.260046
C	-1.125967	0.924815	-1.235704
C	-1.027777	0.306841	1.052484
C	2.908040	0.227760	0.013248
C	-1.962190	1.988487	-0.933969
C	-1.864351	1.357370	1.388468
C	-2.803082	-2.279765	0.336923
C	-2.321617	2.194886	0.386000
C	3.904986	1.066265	0.812960
C	-2.225324	-3.448964	1.939246
H	0.750171	-0.932992	-1.547516
H	-1.250122	-2.140254	-1.816488
H	-0.030734	-3.212367	-1.161710
H	0.815482	-1.835176	1.368005
H	1.899968	-2.287488	0.073007
H	-0.685768	-0.337428	1.852111
H	-2.324289	2.640635	-1.716326
H	-2.151370	1.514462	2.418545
H	-3.333180	-1.657646	-0.367143
H	3.407748	1.808610	1.437575
H	-2.247570	-3.984405	2.875357

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	1.733296
Cl2	C21	1.727664
F3	C17	1.353387
F4	C17	1.359880
F5	C22	1.351103
F6	C22	1.351727
O7	C13	1.433737
O7	C17	1.337239
N8	C12	1.442559
N8	N9	1.337434
N8	C20	1.333975
N9	C23	1.308264
N10	C23	1.346288
N10	C20	1.311000
C11	C12	1.537453
C11	C13	1.524848
C11	C14	1.506151
C11	H24	1.091287
C12	H26	1.089139
C12	H25	1.088727
C13	H28	1.091580
C13	H27	1.087013
C14	C15	1.393597
C14	C16	1.393165
C15	C18	1.386258
C16	C19	1.384324
C16	H29	1.082338
C17	C22	1.528572
C18	C21	1.383512
C18	H30	1.080970
C19	C21	1.384004
C19	H31	1.080794
C20	H32	1.078770
C22	H33	1.090168
C23	H34	1.078655

Solvation input


CPCM Dielectric	-0.02991724Eh
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	-2061.43068459	Eh
Nuclear Repulsion	2387.49079411	Eh
Electronic Energy	-4448.92147870	Eh
One Electron Energy	-7586.57193161	Eh
Two Electron Energy	3137.65045292	Eh
Potential Energy	-4117.30406807	Eh
Kinetic Energy	2055.87338348	Eh
Virial Ratio	2.00270313
Dispersion correction	-0.020231631	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-13.58210	13.31544	-0.26666
y	-17.85166	17.55119	-0.30047
z	6.06807	-6.49799	-0.42992
μ [Debye]			1.49561

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2061.43068459	Eh
Final Single Point Energy	-2061.45091622
CPCM Dielectric	-0.02991724	Eh
Nuclear Repulsion	2387.49079411	Eh
Dispersion correction	-0.020231631	Eh

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