tetraconazole_CONF510_water

Title:	tetraconazole_CONF510_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/205894
Program:	Orca 4.2.1 - RELEASE
Author:	Pla Terrada, Paula
Formula:	C13H11Cl2F4N3O
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

34
tetraconazole_CONF510_water
Cl	-1.670697	-0.112241	-2.782281
Cl	-4.798499	3.127538	0.084360
F	4.227098	1.447067	-0.036092
F	3.373942	0.190775	1.496483
F	4.219456	-2.055814	0.166125
F	5.802787	-0.645874	0.693242
O	2.625182	-0.002515	-0.601736
N	-0.777185	-1.969045	0.984137
N	-1.008399	-2.941508	0.100212
N	-2.711500	-2.779173	1.552632
C	0.245015	-0.155851	-0.320094
C	0.374844	-1.107261	0.873744
C	1.438475	0.787088	-0.416553
C	-1.021603	0.660993	-0.251420
C	-1.942103	0.732761	-1.294291
C	-1.310799	1.400066	0.894760
C	3.687610	0.220859	0.176193
C	-3.104784	1.484651	-1.203198
C	-2.458715	2.161878	1.016885
C	-1.802206	-1.876154	1.829420
C	-3.351858	2.191482	-0.040720
C	4.743315	-0.842340	-0.121804
C	-2.172490	-3.395423	0.485788
H	0.231647	-0.767995	-1.223038
H	1.257219	-1.734722	0.764525
H	0.472975	-0.569728	1.816286
H	1.332566	1.437881	-1.284536
H	1.508047	1.422312	0.468703
H	-0.620848	1.387875	1.729349
H	-3.802716	1.515424	-2.027989
H	-2.648770	2.718984	1.923196
H	-1.836536	-1.159275	2.634452
H	5.069411	-0.819885	-1.161278
H	-2.652222	-4.216465	-0.023409

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	1.732571
Cl2	C21	1.727604
F3	C17	1.356355
F4	C17	1.357372
F5	C22	1.352720
F6	C22	1.351066
O7	C13	1.437372
O7	C17	1.335598
N8	C12	1.442924
N8	N9	1.334342
N8	C20	1.331841
N9	C23	1.307599
N10	C23	1.344787
N10	C20	1.311057
C11	C12	1.532085
C11	C13	1.524069
C11	C14	1.508732
C11	H24	1.090966
C12	H26	1.089475
C12	H25	1.088220
C13	H28	1.091800
C13	H27	1.090020
C14	C16	1.394128
C14	C15	1.392857
C15	C18	1.387611
C16	C19	1.383106
C16	H29	1.082922
C17	C22	1.527648
C18	C21	1.382755
C18	H30	1.080896
C19	C21	1.384597
C19	H31	1.080688
C20	H32	1.078504
C22	H33	1.089655
C23	H34	1.078672

Solvation input


CPCM Dielectric	-0.03343608Eh
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	-2061.43274044	Eh
Nuclear Repulsion	2319.58235911	Eh
Electronic Energy	-4381.01509956	Eh
One Electron Energy	-7450.59834368	Eh
Two Electron Energy	3069.58324412	Eh
Potential Energy	-4117.31198556	Eh
Kinetic Energy	2055.87924512	Eh
Virial Ratio	2.00270128
Dispersion correction	-0.018929450	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-9.24380	10.10521	0.86141
y	-3.89756	5.53454	1.63698
z	4.88145	-4.78946	0.09199
μ [Debye]			4.70761

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2061.43274044	Eh
Final Single Point Energy	-2061.45166989
CPCM Dielectric	-0.03343608	Eh
Nuclear Repulsion	2319.58235911	Eh
Dispersion correction	-0.018929450	Eh

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