tetraconazole_CONF730_water

Title:	tetraconazole_CONF730_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/433085
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_CONF730_water
Cl	-0.990012	-0.470767	-2.071185
Cl	-2.949301	3.708709	0.613254
F	4.124312	-0.886320	0.102828
F	2.444168	-0.385803	-1.151773
F	2.611210	2.239654	-0.380868
F	4.442396	1.427482	-1.251170
O	2.283875	-0.056412	1.058963
N	-1.719596	-2.838830	0.490452
N	-1.635706	-3.660152	-0.558694
N	-3.675637	-2.731524	-0.450849
C	0.262324	-1.395662	0.624734
C	-0.560230	-2.509708	1.283104
C	1.581274	-1.261742	1.383174
C	-0.523063	-0.109938	0.586824
C	-1.123545	0.381180	-0.568461
C	-0.723527	0.618874	1.757845
C	3.082360	-0.023468	-0.011610
C	-1.867786	1.553153	-0.576050
C	-1.463566	1.786162	1.787533
C	-2.930559	-2.283452	0.530232
C	-2.026057	2.247183	0.608457
C	3.639504	1.390931	-0.163602
C	-2.828647	-3.563320	-1.083695
H	0.484295	-1.723565	-0.389546
H	0.037908	-3.413072	1.396384
H	-0.899990	-2.214540	2.275558
H	1.416296	-1.199526	2.458418
H	2.199284	-2.144171	1.206607
H	-0.293349	0.266908	2.687196
H	-2.316470	1.911078	-1.492048
H	-1.595773	2.324771	2.715171
H	-3.231305	-1.587030	1.296967
H	4.199478	1.708737	0.715733
H	-3.104688	-4.127269	-1.960628

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	1.732577
Cl2	C21	1.728717
F3	C17	1.357672
F4	C17	1.355930
F5	C22	1.350897
F6	C22	1.352322
O7	C17	1.335960
O7	C13	1.432334
N8	C12	1.442480
N8	C20	1.332839
N8	N9	1.335034
N9	C23	1.306947
N10	C23	1.345277
N10	C20	1.310889
C11	C12	1.533344
C11	C14	1.507102
C11	H24	1.088832
C11	C13	1.527349
C12	H25	1.089343
C12	H26	1.089737
C13	H28	1.091693
C13	H27	1.089605
C14	C15	1.391567
C14	C16	1.393787
C15	C18	1.388335
C16	C19	1.382426
C16	H29	1.082879
C17	C22	1.527755
C18	C21	1.381949
C18	H30	1.080963
C19	H31	1.080782
C19	C21	1.385336
C20	H32	1.078580
C22	H33	1.089863
C23	H34	1.078540

Solvation input


CPCM Dielectric	-0.03812446Eh
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	-2061.43235942	Eh
Nuclear Repulsion	2415.31082228	Eh
Electronic Energy	-4476.74318170	Eh
One Electron Energy	-7643.00480702	Eh
Two Electron Energy	3166.26162533	Eh
Potential Energy	-4117.32118231	Eh
Kinetic Energy	2055.88882290	Eh
Virial Ratio	2.00269642
Dispersion correction	-0.020291426	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-10.12593	11.23758	1.11165
y	-15.98970	15.75495	-0.23474
z	14.77396	-11.57867	3.19529
μ [Debye]			8.61995

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2061.43235942	Eh
Final Single Point Energy	-2061.45265085
CPCM Dielectric	-0.03812446	Eh
Nuclear Repulsion	2415.31082228	Eh
Dispersion correction	-0.020291426	Eh

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