tetraconazole_CONF253_water

Title:	tetraconazole_CONF253_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/433145
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_CONF253_water
Cl	-1.537554	-0.136791	-2.553898
Cl	-4.752654	3.205629	0.085170
F	4.022255	1.491199	-0.097925
F	3.812776	0.468991	1.792483
F	4.849103	-0.846670	-1.288280
F	4.628627	-1.887438	0.620396
O	2.567001	-0.195692	0.061445
N	-1.013345	-2.228718	0.898480
N	-0.921672	-3.217411	0.004097
N	-3.018734	-3.060844	0.790006
C	0.187126	-0.257604	0.056708
C	0.091220	-1.332102	1.145060
C	1.408333	0.630119	0.254209
C	-1.052782	0.602625	0.026228
C	-1.886754	0.712337	-1.084545
C	-1.411182	1.336278	1.156976
C	3.753771	0.279184	0.448857
C	-3.025194	1.506230	-1.077833
C	-2.536409	2.139814	1.194826
C	-2.266280	-2.140396	1.343636
C	-3.338057	2.214133	0.067932
C	4.871446	-0.684887	0.053591
C	-2.142825	-3.684032	-0.019272
H	0.302457	-0.764936	-0.902488
H	1.002227	-1.926084	1.184047
H	-0.048863	-0.888675	2.130517
H	1.401403	1.433373	-0.484019
H	1.411491	1.076955	1.251116
H	-0.798095	1.281220	2.048155
H	-3.653585	1.568434	-1.955469
H	-2.779786	2.694240	2.090025
H	-2.579738	-1.414080	2.077747
H	5.852487	-0.323310	0.363281
H	-2.412025	-4.519551	-0.646749

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	1.732616
Cl2	C21	1.727555
F3	C17	1.356479
F4	C17	1.358249
F5	C22	1.351773
F6	C22	1.351428
O7	C13	1.435839
O7	C17	1.335671
N8	C20	1.332595
N8	N9	1.336353
N8	C12	1.443879
N9	C23	1.307477
N10	C20	1.311456
N10	C23	1.345552
C11	C13	1.522631
C11	H24	1.091212
C11	C12	1.532401
C11	C14	1.509402
C12	H25	1.088241
C12	H26	1.089668
C13	H28	1.092472
C13	H27	1.090984
C14	C15	1.393328
C14	C16	1.394736
C15	C18	1.387933
C16	H29	1.083101
C16	C19	1.383199
C17	C22	1.528027
C18	C21	1.382674
C18	H30	1.081198
C19	H31	1.080741
C19	C21	1.384938
C20	H32	1.079217
C22	H33	1.090453
C23	H34	1.079022

Solvation input


CPCM Dielectric	-0.03458328Eh
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	-2061.43359430	Eh
Nuclear Repulsion	2308.83275272	Eh
Electronic Energy	-4370.26634702	Eh
One Electron Energy	-7429.38656231	Eh
Two Electron Energy	3059.12021529	Eh
Potential Energy	-4117.29077417	Eh
Kinetic Energy	2055.85717987	Eh
Virial Ratio	2.00271245
Dispersion correction	-0.018450086	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-9.60888	10.67199	1.06311
y	-4.97371	6.80728	1.83357
z	9.01474	-7.40262	1.61212
μ [Debye]			6.76859

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2061.4335943	Eh
Final Single Point Energy	-2061.45204438
CPCM Dielectric	-0.03458328	Eh
Nuclear Repulsion	2308.83275272	Eh
Dispersion correction	-0.018450086	Eh

Report data

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