tetraconazole_CONF690_water

Title:	tetraconazole_CONF690_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/205860
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_CONF690_water
Cl	-1.379752	-0.235734	-2.425113
Cl	-4.781244	3.133442	-0.062803
F	3.274416	0.252798	-1.377105
F	4.021551	1.387951	0.298561
F	5.049906	-0.934609	1.404918
F	5.780699	-0.441927	-0.593921
O	2.533531	-0.229930	0.675352
N	-1.097529	-2.322955	0.956162
N	-0.877113	-3.332438	0.110417
N	-3.064790	-3.167884	0.581289
C	0.156329	-0.312321	0.298717
C	-0.039218	-1.418877	1.340351
C	1.343941	0.576569	0.650629
C	-1.083785	0.538131	0.171168
C	-1.834248	0.635458	-0.998185
C	-1.533247	1.270226	1.270034
C	3.580083	0.156334	-0.057927
C	-2.970988	1.427270	-1.082281
C	-2.660533	2.069462	1.219263
C	-2.401551	-2.231249	1.215088
C	-3.371110	2.140339	0.032909
C	4.702164	-0.867794	0.100420
C	-2.080576	-3.806869	-0.076197
H	0.375402	-0.788182	-0.658453
H	0.868634	-2.006531	1.456745
H	-0.283979	-1.004224	2.318111
H	1.418173	1.388674	-0.073519
H	1.235326	1.024502	1.639312
H	-0.993248	1.216406	2.206876
H	-3.531132	1.484461	-2.005133
H	-2.974705	2.623859	2.092179
H	-2.818720	-1.490648	1.879080
H	4.406997	-1.855921	-0.251373
H	-2.256296	-4.660502	-0.712023

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	1.732532
Cl2	C21	1.727395
F3	C17	1.357560
F4	C17	1.356045
F5	C22	1.351704
F6	C22	1.351558
O7	C13	1.437420
O7	C17	1.334979
N8	C12	1.443946
N8	N9	1.335262
N8	C20	1.332639
N9	C23	1.306994
N10	C23	1.345090
N10	C20	1.311058
C11	C12	1.532223
C11	C13	1.524595
C11	C14	1.509112
C11	H24	1.091151
C12	H26	1.089890
C12	H25	1.087695
C13	H28	1.090842
C13	H27	1.090603
C14	C16	1.394807
C14	C15	1.392858
C15	C18	1.387882
C16	C19	1.382798
C16	H29	1.082667
C17	C22	1.527409
C18	C21	1.382828
C18	H30	1.081059
C19	C21	1.384695
C19	H31	1.080760
C20	H32	1.078613
C22	H33	1.089622
C23	H34	1.078815

Solvation input


CPCM Dielectric	-0.03454117Eh
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	-2061.43260706	Eh
Nuclear Repulsion	2309.21680882	Eh
Electronic Energy	-4370.64941588	Eh
One Electron Energy	-7429.76582704	Eh
Two Electron Energy	3059.11641116	Eh
Potential Energy	-4117.31103766	Eh
Kinetic Energy	2055.87843060	Eh
Virial Ratio	2.00270161
Dispersion correction	-0.018583052	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-12.71226	12.66909	-0.04317
y	-7.77397	8.64317	0.86920
z	11.03562	-9.54295	1.49267
μ [Debye]			4.39183

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2061.43260706	Eh
Final Single Point Energy	-2061.45119011
CPCM Dielectric	-0.03454117	Eh
Nuclear Repulsion	2309.21680882	Eh
Dispersion correction	-0.018583052	Eh

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