tetraconazole_CONF631_water

Title:	tetraconazole_CONF631_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/433096
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_CONF631_water
Cl	-1.575576	0.413569	-2.749903
Cl	-1.251000	4.925424	0.093737
F	3.252294	-0.857086	-0.914553
F	1.967756	0.868511	-0.769751
F	2.433559	1.041693	1.921128
F	4.243118	1.051209	0.698363
O	1.425946	-0.986808	0.358647
N	-1.427887	-3.201984	1.008686
N	-2.427278	-3.769747	0.330215
N	-0.954222	-5.323068	1.004192
C	-0.926931	-1.093314	-0.151814
C	-1.332582	-1.769198	1.161521
C	0.477622	-1.484206	-0.597489
C	-1.051212	0.407222	-0.081407
C	-1.319803	1.175540	-1.212986
C	-0.832304	1.099816	1.105947
C	2.417098	-0.199648	-0.067512
C	-1.386129	2.558684	-1.176372
C	-0.890693	2.481155	1.178742
C	-0.557893	-4.135318	1.392543
C	-1.169246	3.199653	0.030477
C	3.226018	0.276188	1.137976
C	-2.097945	-5.034986	0.357942
H	-1.603721	-1.469173	-0.923311
H	-0.621441	-1.584362	1.964779
H	-2.300560	-1.395853	1.492383
H	0.593263	-2.568281	-0.642699
H	0.669879	-1.104022	-1.601252
H	-0.614393	0.559813	2.016381
H	-1.602727	3.121967	-2.073007
H	-0.716651	2.982400	2.120052
H	0.333390	-3.909211	1.956674
H	3.624960	-0.554498	1.719505
H	-2.717835	-5.787535	-0.103178

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	1.734397
Cl2	C21	1.728864
F3	C17	1.359138
F4	C17	1.354995
F5	C22	1.351783
F6	C22	1.352187
O7	C13	1.435590
O7	C17	1.335520
N8	C12	1.444063
N8	N9	1.334713
N8	C20	1.332422
N9	C23	1.307692
N10	C23	1.344891
N10	C20	1.310970
C11	C14	1.507319
C11	H24	1.092942
C11	C12	1.531738
C11	C13	1.524530
C12	H26	1.088962
C12	H25	1.088627
C13	H28	1.090432
C13	H27	1.091162
C14	C16	1.391911
C14	C15	1.393888
C15	C18	1.385217
C16	H29	1.080731
C16	C19	1.384488
C17	C22	1.527735
C18	H30	1.080813
C18	C21	1.383605
C19	C21	1.382875
C19	H31	1.080556
C20	H32	1.078774
C22	H33	1.089665
C23	H34	1.078529

Solvation input


CPCM Dielectric	-0.03198694Eh
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	-2061.43311720	Eh
Nuclear Repulsion	2382.48704118	Eh
Electronic Energy	-4443.92015838	Eh
One Electron Energy	-7576.40999486	Eh
Two Electron Energy	3132.48983648	Eh
Potential Energy	-4117.31519052	Eh
Kinetic Energy	2055.88207332	Eh
Virial Ratio	2.00270008
Dispersion correction	-0.019398589	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-11.99938	12.16765	0.16827
y	-20.17452	19.96957	-0.20495
z	8.22258	-7.01044	1.21214
μ [Debye]			3.15388

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2061.4331172	Eh
Final Single Point Energy	-2061.45251579
CPCM Dielectric	-0.03198694	Eh
Nuclear Repulsion	2382.48704118	Eh
Dispersion correction	-0.019398589	Eh

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