tetraconazole_CONF285_water

Title:	tetraconazole_CONF285_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/433136
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_CONF285_water
Cl	-1.072045	0.741973	-2.805387
Cl	-3.575234	3.165395	1.246267
F	4.251748	-1.099193	0.513649
F	3.381769	-0.192367	-1.238857
F	3.176465	2.208195	0.072157
F	5.196070	1.376285	0.018868
O	2.181779	-0.274346	0.647281
N	-1.549109	-2.576732	-0.133489
N	-1.255700	-3.112771	1.053951
N	-3.420653	-2.527607	0.971703
C	0.305301	-1.021883	-0.705185
C	-0.532055	-2.252130	-1.102869
C	1.401518	-1.420498	0.272849
C	-0.599715	0.078849	-0.210568
C	-1.302247	0.897851	-1.092814
C	-0.857405	0.260380	1.146521
C	3.396367	-0.121619	0.116270
C	-2.214094	1.850119	-0.664376
C	-1.762352	1.199994	1.609001
C	-2.831865	-2.216718	-0.157252
C	-2.436006	1.989153	0.693656
C	3.965519	1.224440	0.558884
C	-2.406506	-3.062604	1.674235
H	0.795952	-0.699352	-1.625611
H	-1.039072	-2.064239	-2.047160
H	0.107556	-3.120895	-1.254059
H	1.007234	-1.835529	1.198309
H	2.017610	-2.198100	-0.182138
H	-0.351608	-0.348554	1.882964
H	-2.741892	2.465356	-1.379402
H	-1.935578	1.307862	2.670372
H	-3.295592	-1.755955	-1.015621
H	4.028965	1.307128	1.643911
H	-2.521163	-3.442867	2.677210

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	1.734992
Cl2	C21	1.728226
F3	C17	1.358395
F4	C17	1.357051
F5	C22	1.351770
F6	C22	1.352379
O7	C17	1.334362
O7	C13	1.436200
N8	C20	1.332531
N8	N9	1.335455
N8	C12	1.442034
N9	C23	1.308290
N10	C23	1.344718
N10	C20	1.310673
C11	C14	1.508413
C11	H24	1.091764
C11	C12	1.540398
C11	C13	1.522214
C12	H26	1.089364
C12	H25	1.088143
C13	H28	1.091443
C13	H27	1.088203
C14	C16	1.393215
C14	C15	1.393798
C15	C18	1.386304
C16	C19	1.384085
C16	H29	1.081194
C17	C22	1.526996
C18	C21	1.383050
C18	H30	1.080902
C19	C21	1.383632
C19	H31	1.080810
C20	H32	1.078954
C22	H33	1.090021
C23	H34	1.078752

Solvation input


CPCM Dielectric	-0.03044099Eh
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	-2061.43106607	Eh
Nuclear Repulsion	2378.14023628	Eh
Electronic Energy	-4439.57130235	Eh
One Electron Energy	-7568.18158892	Eh
Two Electron Energy	3128.61028657	Eh
Potential Energy	-4117.31583392	Eh
Kinetic Energy	2055.88476784	Eh
Virial Ratio	2.00269777
Dispersion correction	-0.020040826	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-12.41260	12.70310	0.29050
y	-17.38455	16.59957	-0.78498
z	5.13353	-5.29678	-0.16325
μ [Debye]			2.16759

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2061.43106607	Eh
Final Single Point Energy	-2061.4511069
CPCM Dielectric	-0.03044099	Eh
Nuclear Repulsion	2378.14023628	Eh
Dispersion correction	-0.020040826	Eh

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