tetraconazole_CONF228_water

Title:	tetraconazole_CONF228_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/205978
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_CONF228_water
Cl	-1.719954	0.574198	-3.034295
Cl	-3.377767	3.264376	1.276283
F	3.655874	-1.014393	1.000154
F	4.118423	-0.613395	-1.067751
F	5.180353	1.207753	0.599504
F	3.222429	1.628068	1.471082
O	2.078706	-0.121083	-0.309258
N	-1.548476	-2.634522	-0.086705
N	-0.982009	-3.129897	1.016990
N	-3.125140	-2.592837	1.410198
C	0.063269	-1.061261	-1.143368
C	-0.789072	-2.335209	-1.275819
C	1.352866	-1.356094	-0.396035
C	-0.755887	0.055578	-0.545383
C	-1.614309	0.831222	-1.321889
C	-0.754538	0.307122	0.825054
C	3.381753	-0.164802	-0.018429
C	-2.422931	1.819272	-0.781070
C	-1.552350	1.281053	1.398654
C	-2.813513	-2.303880	0.170223
C	-2.379622	2.034873	0.584333
C	3.854001	1.242509	0.339907
C	-1.966261	-3.089121	1.878345
H	0.347868	-0.793351	-2.163223
H	-1.501905	-2.218563	-2.090030
H	-0.163477	-3.192340	-1.522245
H	1.175468	-1.752666	0.604292
H	1.914061	-2.103889	-0.960394
H	-0.121047	-0.271556	1.482959
H	-3.072921	2.404727	-1.415863
H	-1.522381	1.445652	2.466296
H	-3.470877	-1.880146	-0.572565
H	3.654187	1.960574	-0.455119
H	-1.842363	-3.440098	2.890690

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	1.734807
Cl2	C21	1.728226
F3	C17	1.354422
F4	C17	1.358306
F5	C22	1.351965
F6	C22	1.351701
O7	C13	1.435140
O7	C17	1.335823
N8	C12	1.442316
N8	N9	1.335823
N8	C20	1.332537
N9	C23	1.308567
N10	C23	1.344790
N10	C20	1.310781
C11	C12	1.538497
C11	C13	1.519373
C11	C14	1.508619
C11	H24	1.092189
C12	H26	1.089389
C12	H25	1.088429
C13	H28	1.092080
C13	H27	1.090593
C14	C15	1.393368
C14	C16	1.393332
C15	C18	1.386578
C16	C19	1.383496
C16	H29	1.081211
C17	C22	1.527071
C18	C21	1.382998
C18	H30	1.080836
C19	C21	1.384103
C19	H31	1.080671
C20	H32	1.078616
C22	H33	1.089775
C23	H34	1.078600

Solvation input


CPCM Dielectric	-0.03091893Eh
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	-2061.43199915	Eh
Nuclear Repulsion	2361.86837969	Eh
Electronic Energy	-4423.30037884	Eh
One Electron Energy	-7535.47389116	Eh
Two Electron Energy	3112.17351232	Eh
Potential Energy	-4117.31716619	Eh
Kinetic Energy	2055.88516704	Eh
Virial Ratio	2.00269803
Dispersion correction	-0.019646241	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-12.45679	12.29947	-0.15732
y	-15.52295	15.21978	-0.30317
z	-1.09863	-0.79907	-1.89770
μ [Debye]			4.90107

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2061.43199915	Eh
Final Single Point Energy	-2061.45164539
CPCM Dielectric	-0.03091893	Eh
Nuclear Repulsion	2361.86837969	Eh
Dispersion correction	-0.019646241	Eh

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