tetraconazole_CONF108_water

Title:	tetraconazole_CONF108_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/433181
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_CONF108_water
Cl	-1.735399	0.756249	-2.975817
Cl	-3.021236	3.275337	1.558325
F	3.100621	-0.797109	1.456187
F	4.184583	-1.161029	-0.374866
F	3.035410	1.887746	0.922719
F	4.119753	1.546931	-0.943043
O	2.141472	-0.269430	-0.493906
N	-1.501966	-2.695646	-0.202484
N	-0.848076	-3.349454	0.762689
N	-2.887025	-2.739498	1.473799
C	0.049610	-1.076421	-1.276504
C	-0.862922	-2.303940	-1.435678
C	1.361183	-1.467570	-0.615960
C	-0.684770	0.037053	-0.572692
C	-1.533915	0.902901	-1.259039
C	-0.604940	0.204857	0.808027
C	3.281241	-0.323101	0.196313
C	-2.257333	1.899810	-0.622241
C	-1.316699	1.185094	1.476270
C	-2.703245	-2.327546	0.243132
C	-2.135291	2.031609	0.748952
C	3.909437	1.065119	0.302068
C	-1.718881	-3.351098	1.739307
H	0.290955	-0.760571	-2.293997
H	-1.650759	-2.083864	-2.153450
H	-0.301855	-3.151389	-1.827239
H	1.211249	-1.932603	0.358617
H	1.873578	-2.187451	-1.257096
H	0.024609	-0.446795	1.398881
H	-2.901655	2.557382	-1.188777
H	-1.226845	1.284217	2.548567
H	-3.411751	-1.783879	-0.362232
H	4.850675	1.046072	0.852700
H	-1.502926	-3.824399	2.684276

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	1.734771
Cl2	C21	1.728248
F3	C17	1.358157
F4	C17	1.358085
F5	C22	1.351239
F6	C22	1.351546
O7	C17	1.333550
O7	C13	1.435022
N8	N9	1.336636
N8	C12	1.443114
N8	C20	1.333095
N9	C23	1.308467
N10	C23	1.345031
N10	C20	1.310733
C11	C14	1.508141
C11	C13	1.519717
C11	H24	1.092383
C11	C12	1.537808
C12	H25	1.088263
C12	H26	1.089168
C13	H27	1.090200
C13	H28	1.091711
C14	C16	1.393168
C14	C15	1.393489
C15	C18	1.386605
C16	H29	1.081707
C16	C19	1.383479
C17	C22	1.527406
C18	C21	1.382908
C18	H30	1.080979
C19	C21	1.384078
C19	H31	1.080611
C20	H32	1.078898
C22	H33	1.090636
C23	H34	1.078711

Solvation input


CPCM Dielectric	-0.03047688Eh
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	-2061.43247952	Eh
Nuclear Repulsion	2385.33712371	Eh
Electronic Energy	-4446.76960323	Eh
One Electron Energy	-7582.90842442	Eh
Two Electron Energy	3136.13882118	Eh
Potential Energy	-4117.31100251	Eh
Kinetic Energy	2055.87852299	Eh
Virial Ratio	2.00270150
Dispersion correction	-0.019921991	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-9.57991	10.14497	0.56506
y	-17.31024	16.61385	-0.69639
z	-0.09092	-0.99464	-1.08556
μ [Debye]			3.57905

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2061.43247952	Eh
Final Single Point Energy	-2061.45240151
CPCM Dielectric	-0.03047688	Eh
Nuclear Repulsion	2385.33712371	Eh
Dispersion correction	-0.019921991	Eh

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