tetraconazole_CONF251_water

Title:	tetraconazole_CONF251_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/205967
Program:	Orca 4.2.1 - RELEASE
Author:	Pla Terrada, Paula
Formula:	C13H11Cl2F4N3O
Calculation type:	Single point
Method:

JOB |

Atomic coordinates [Å]

34
tetraconazole_CONF251_water
Cl	-1.702604	-0.594164	-2.328918
Cl	-4.795154	3.055298	0.040824
F	3.983502	1.144033	-0.964220
F	4.039291	1.249760	1.190459
F	4.743463	-1.504846	-0.862630
F	4.815422	-1.384401	1.317468
O	2.627814	-0.181742	0.214336
N	-0.991658	-2.176018	0.930078
N	-2.164330	-1.949609	1.528025
N	-2.349591	-3.626216	0.047335
C	0.257546	-0.238676	0.068984
C	0.159614	-1.328558	1.143114
C	1.466612	0.658708	0.293430
C	-1.004029	0.586492	0.026828
C	-1.941811	0.491133	-0.998585
C	-1.299235	1.463481	1.068989
C	3.829275	0.395142	0.158017
C	-3.108348	1.242464	-1.006457
C	-2.450863	2.228639	1.091156
C	-1.123755	-3.162754	0.043395
C	-3.348088	2.110097	0.042894
C	4.929207	-0.664621	0.179484
C	-2.938866	-2.843117	0.969907
H	0.399845	-0.729845	-0.895348
H	1.046918	-1.959197	1.132207
H	0.074704	-0.896794	2.139368
H	1.492251	1.431293	-0.476959
H	1.432761	1.141647	1.271707
H	-0.616120	1.554497	1.903978
H	-3.816015	1.146632	-1.817883
H	-2.642693	2.900492	1.915688
H	-0.306436	-3.519405	-0.563538
H	5.924825	-0.223731	0.122404
H	-3.976646	-2.939288	1.247702

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	1.733458
Cl2	C21	1.728412
F3	C17	1.357954
F4	C17	1.356619
F5	C22	1.351473
F6	C22	1.351310
O7	C13	1.435619
O7	C17	1.333970
N8	C12	1.445337
N8	N9	1.335650
N8	C20	1.333156
N9	C23	1.307577
N10	C23	1.345967
N10	C20	1.310529
C11	C12	1.533359
C11	C13	1.522339
C11	C14	1.508062
C11	H24	1.091527
C12	H26	1.089106
C12	H25	1.088638
C13	H28	1.091514
C13	H27	1.091350
C14	C16	1.393684
C14	C15	1.392839
C15	C18	1.387577
C16	C19	1.382825
C16	H29	1.082653
C17	C22	1.527550
C18	C21	1.382534
C18	H30	1.080920
C19	C21	1.384889
C19	H31	1.080758
C20	H32	1.078693
C22	H33	1.090366
C23	H34	1.078613

Solvation input


CPCM Dielectric	-0.03254370Eh
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	-2061.43189350	Eh
Nuclear Repulsion	2318.98998932	Eh
Electronic Energy	-4380.42188281	Eh
One Electron Energy	-7449.80115638	Eh
Two Electron Energy	3069.37927356	Eh
Potential Energy	-4117.30734645	Eh
Kinetic Energy	2055.87545295	Eh
Virial Ratio	2.00270271
Dispersion correction	-0.018763066	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-8.36482	10.21567	1.85085
y	-4.59334	5.86370	1.27036
z	7.92431	-7.34070	0.58361
μ [Debye]			5.89570

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2061.4318935	Eh
CPCM Dielectric	-0.0325437	Eh
Nuclear Repulsion	2318.98998932	Eh
Dispersion correction	-0.018763066	Eh

Report data

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