tetraconazole_CONF1_water

Title:	tetraconazole_CONF1_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/433182
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_CONF1_water
Cl	-1.009902	0.601913	-2.975084
Cl	-3.101682	3.438811	1.041335
F	3.950266	-0.838239	-0.782901
F	2.489025	0.637584	-1.370146
F	4.442119	0.578989	1.539987
F	2.975039	2.071588	0.913834
O	2.174030	-0.505854	0.532372
N	-1.556683	-2.713257	0.052869
N	-1.131433	-3.402718	1.116664
N	-3.200955	-2.611433	1.472862
C	0.235888	-1.220231	-0.835353
C	-0.699574	-2.419431	-1.069979
C	1.381260	-1.616593	0.092759
C	-0.551104	-0.024214	-0.368654
C	-1.172778	0.842375	-1.265118
C	-0.764580	0.219335	0.986535
C	3.064669	0.059913	-0.282662
C	-1.955599	1.909116	-0.850239
C	-1.542273	1.271909	1.435381
C	-2.779808	-2.238663	0.288947
C	-2.129031	2.113746	0.506563
C	3.845156	1.140472	0.464751
C	-2.150228	-3.314007	1.932899
H	0.658769	-1.013408	-1.818738
H	-1.342251	-2.213440	-1.924111
H	-0.124206	-3.311987	-1.312851
H	1.020672	-2.063930	1.016205
H	1.999684	-2.367465	-0.402696
H	-0.323090	-0.430027	1.730848
H	-2.420910	2.562872	-1.574477
H	-1.684470	1.427654	2.495393
H	-3.329349	-1.650065	-0.428924
H	4.597238	1.614624	-0.166678
H	-2.137112	-3.787930	2.901766

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	1.734455
Cl2	C21	1.728534
F3	C17	1.356908
F4	C17	1.359298
F5	C22	1.351947
F6	C22	1.351205
O7	C13	1.433696
O7	C17	1.333271
N8	C12	1.442830
N8	N9	1.337107
N8	C20	1.333044
N9	C23	1.308454
N10	C23	1.345092
N10	C20	1.310716
C11	C12	1.538902
C11	H24	1.090252
C11	C13	1.526556
C11	C14	1.505862
C12	H26	1.089354
C12	H25	1.088580
C13	H28	1.091665
C13	H27	1.087606
C14	C16	1.393350
C14	C15	1.393235
C15	C18	1.386676
C16	C19	1.383539
C16	H29	1.081936
C17	C22	1.528200
C18	C21	1.383063
C18	H30	1.080940
C19	C21	1.384080
C19	H31	1.080788
C20	H32	1.078787
C22	H33	1.090482
C23	H34	1.078647

Solvation input


CPCM Dielectric	-0.03039191Eh
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	-2061.43036766	Eh
Nuclear Repulsion	2405.82347108	Eh
Electronic Energy	-4467.25383874	Eh
One Electron Energy	-7623.77097268	Eh
Two Electron Energy	3156.51713394	Eh
Potential Energy	-4117.30894646	Eh
Kinetic Energy	2055.87857880	Eh
Virial Ratio	2.00270045
Dispersion correction	-0.020430790	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-10.25689	10.94806	0.69117
y	-18.38112	17.80781	-0.57331
z	2.86942	-4.35566	-1.48624
μ [Debye]			4.41375

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2061.43036766	Eh
Final Single Point Energy	-2061.45079845
CPCM Dielectric	-0.03039191	Eh
Nuclear Repulsion	2405.82347108	Eh
Dispersion correction	-0.020430790	Eh

Report data

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