tetraconazole_CONF39_water

Title:	tetraconazole_CONF39_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/205922
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_CONF39_water
Cl	-1.117589	0.809982	-2.875761
Cl	-3.374051	3.275508	1.294046
F	4.246218	-1.204325	0.156905
F	3.337633	-0.277111	-1.567590
F	4.156233	1.212529	1.501309
F	3.278227	2.138672	-0.271721
O	2.214494	-0.305593	0.367273
N	-1.526871	-2.629241	-0.115077
N	-1.103116	-3.258081	0.985360
N	-3.252581	-2.653231	1.207789
C	0.250325	-1.047423	-0.845618
C	-0.631832	-2.261292	-1.184536
C	1.399986	-1.450311	0.066471
C	-0.600958	0.075974	-0.308423
C	-1.288917	0.943724	-1.154608
C	-0.816106	0.236986	1.058519
C	3.408733	-0.199077	-0.212589
C	-2.138944	1.931254	-0.680767
C	-1.659908	1.209495	1.565780
C	-2.798154	-2.261541	0.042345
C	-2.314746	2.053043	0.685719
C	4.067765	1.129008	0.155111
C	-2.171636	-3.249798	1.740929
H	0.689858	-0.743284	-1.797728
H	-1.246697	-2.035690	-2.053973
H	-0.017343	-3.122309	-1.445047
H	1.063756	-1.845169	1.022913
H	1.975052	-2.243004	-0.415406
H	-0.321630	-0.414167	1.766501
H	-2.654647	2.587497	-1.367652
H	-1.800419	1.301457	2.633452
H	-3.353795	-1.734676	-0.717441
H	5.061038	1.227973	-0.284141
H	-2.171905	-3.703401	2.719528

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	1.734822
Cl2	C21	1.728181
F3	C17	1.359570
F4	C17	1.359107
F5	C22	1.351685
F6	C22	1.350917
O7	C13	1.436762
O7	C17	1.331838
N8	C12	1.442298
N8	N9	1.336402
N8	C20	1.332721
N9	C23	1.308697
N10	C23	1.344832
N10	C20	1.310795
C11	C12	1.538358
C11	C13	1.521823
C11	C14	1.508404
C11	H24	1.091881
C12	H26	1.089409
C12	H25	1.088520
C13	H28	1.091452
C13	H27	1.088000
C14	C15	1.393667
C14	C16	1.393106
C15	C18	1.386466
C16	C19	1.383868
C16	H29	1.081548
C17	C22	1.527526
C18	C21	1.383121
C18	H30	1.080933
C19	C21	1.383797
C19	H31	1.080798
C20	H32	1.078702
C22	H33	1.090563
C23	H34	1.078616

Solvation input


CPCM Dielectric	-0.03050872Eh
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	-2061.43143136	Eh
Nuclear Repulsion	2379.44493337	Eh
Electronic Energy	-4440.87636474	Eh
One Electron Energy	-7571.02975458	Eh
Two Electron Energy	3130.15338984	Eh
Potential Energy	-4117.31150507	Eh
Kinetic Energy	2055.88007370	Eh
Virial Ratio	2.00270023
Dispersion correction	-0.019858198	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-10.62633	11.41790	0.79157
y	-17.43915	16.75750	-0.68166
z	2.50667	-3.84169	-1.33502
μ [Debye]			4.30873

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2061.43143136	Eh
Final Single Point Energy	-2061.45128956
CPCM Dielectric	-0.03050872	Eh
Nuclear Repulsion	2379.44493337	Eh
Dispersion correction	-0.019858198	Eh

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