tetraconazole_CONF98_water

Title:	tetraconazole_CONF98_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/433072
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_CONF98_water
Cl	-1.658661	0.827260	-3.063990
Cl	-2.881240	3.499498	1.398838
F	2.734522	-0.357399	1.511262
F	4.033743	-1.239931	0.033530
F	4.856384	1.189485	0.932437
F	2.979377	2.096868	0.282295
O	2.117950	-0.305178	-0.637526
N	-1.510928	-2.713499	-0.154168
N	-0.817970	-3.487154	0.688036
N	-2.734119	-2.812278	1.640922
C	-0.020915	-1.080227	-1.296293
C	-0.968109	-2.282034	-1.419607
C	1.289637	-1.476633	-0.636287
C	-0.713607	0.079744	-0.625542
C	-1.487223	0.988342	-1.345337
C	-0.664307	0.259147	0.755111
C	3.137628	-0.237487	0.220607
C	-2.157176	2.041395	-0.741395
C	-1.324354	1.295476	1.391556
C	-2.636359	-2.309102	0.434226
C	-2.061367	2.186165	0.630772
C	3.853926	1.098237	0.029916
C	-1.593049	-3.517235	1.741705
H	0.221054	-0.805539	-2.325661
H	-1.805579	-2.024295	-2.065948
H	-0.455602	-3.124131	-1.882507
H	1.150887	-1.860019	0.374595
H	1.763144	-2.262796	-1.227297
H	-0.099705	-0.426577	1.372514
H	-2.741358	2.731840	-1.333424
H	-1.259035	1.401869	2.464993
H	-3.358083	-1.672836	-0.053511
H	4.256418	1.207348	-0.977009
H	-1.325246	-4.083433	2.619835

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	1.734678
Cl2	C21	1.728283
F3	C17	1.357447
F4	C17	1.357540
F5	C22	1.351959
F6	C22	1.351220
O7	C17	1.334435
O7	C13	1.434716
N8	N9	1.337176
N8	C12	1.442966
N8	C20	1.332794
N9	C23	1.308385
N10	C23	1.345051
N10	C20	1.311052
C11	C14	1.508397
C11	C13	1.519965
C11	H24	1.092520
C11	C12	1.535162
C12	H25	1.088826
C12	H26	1.089067
C13	H27	1.090009
C13	H28	1.091583
C14	C16	1.393133
C14	C15	1.393606
C15	C18	1.386544
C16	H29	1.081748
C16	C19	1.383728
C17	C22	1.527614
C18	C21	1.383105
C18	H30	1.080963
C19	C21	1.383946
C19	H31	1.080672
C20	H32	1.078706
C22	H33	1.089864
C23	H34	1.078615

Solvation input


CPCM Dielectric	-0.03053136Eh
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	-2061.43291047	Eh
Nuclear Repulsion	2379.24347966	Eh
Electronic Energy	-4440.67639014	Eh
One Electron Energy	-7570.36315247	Eh
Two Electron Energy	3129.68676233	Eh
Potential Energy	-4117.31104719	Eh
Kinetic Energy	2055.87813672	Eh
Virial Ratio	2.00270190
Dispersion correction	-0.019813888	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-10.98466	10.99322	0.00856
y	-17.75378	17.21573	-0.53805
z	-3.16791	0.96223	-2.20568
μ [Debye]			5.77083

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2061.43291047	Eh
Final Single Point Energy	-2061.45272436
CPCM Dielectric	-0.03053136	Eh
Nuclear Repulsion	2379.24347966	Eh
Dispersion correction	-0.019813888	Eh

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