tetraconazole_CONF158_water

Title:	tetraconazole_CONF158_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/206009
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_CONF158_water
Cl	-1.396225	-0.352050	-2.194769
Cl	-4.846212	3.049633	0.039445
F	3.066937	0.257429	-1.352659
F	4.125249	1.594811	-0.028755
F	4.238686	-1.908271	-0.153506
F	5.294555	-0.581203	1.224156
O	2.701402	0.121822	0.851137
N	-0.900356	-2.096629	0.899802
N	-0.673503	-3.032592	-0.025675
N	-2.862228	-2.921176	0.457654
C	0.328644	-0.029788	0.377816
C	0.142814	-1.206110	1.345713
C	1.474690	0.869853	0.832049
C	-0.952306	0.756410	0.254804
C	-1.794766	0.666927	-0.852091
C	-1.377657	1.571127	1.303326
C	3.602446	0.343881	-0.107844
C	-2.988848	1.367912	-0.931903
C	-2.563837	2.281915	1.256025
C	-2.205676	-2.032860	1.163652
C	-3.360084	2.173929	0.128607
C	4.746365	-0.664120	-0.008250
C	-1.874351	-3.496241	-0.253138
H	0.592831	-0.436323	-0.599219
H	1.060079	-1.784397	1.435964
H	-0.120658	-0.850001	2.341778
H	1.544601	1.747700	0.188272
H	1.332506	1.223285	1.852857
H	-0.773011	1.654766	2.197162
H	-3.618253	1.278634	-1.806216
H	-2.858704	2.904934	2.088481
H	-2.625642	-1.350814	1.886333
H	5.512428	-0.489490	-0.764378
H	-2.045512	-4.294877	-0.957689

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	1.732032
Cl2	C21	1.727247
F3	C17	1.357869
F4	C17	1.358088
F5	C22	1.351573
F6	C22	1.351374
O7	C13	1.436919
O7	C17	1.334479
N8	C12	1.442243
N8	N9	1.335663
N8	C20	1.333246
N9	C23	1.307190
N10	C23	1.346041
N10	C20	1.310953
C11	C12	1.534631
C11	C13	1.526140
C11	C14	1.508003
C11	H24	1.090717
C12	H26	1.090127
C12	H25	1.088088
C13	H27	1.090849
C13	H28	1.089578
C14	C16	1.394305
C14	C15	1.393902
C15	C18	1.386932
C16	C19	1.383647
C16	H29	1.082375
C17	C22	1.527919
C18	C21	1.382809
C18	H30	1.080992
C19	C21	1.384464
C19	H31	1.080779
C20	H32	1.078808
C22	H33	1.090448
C23	H34	1.078660

Solvation input


CPCM Dielectric	-0.03503698Eh
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	-2061.43227868	Eh
Nuclear Repulsion	2348.36173365	Eh
Electronic Energy	-4409.79401233	Eh
One Electron Energy	-7508.73835483	Eh
Two Electron Energy	3098.94434250	Eh
Potential Energy	-4117.30743513	Eh
Kinetic Energy	2055.87515645	Eh
Virial Ratio	2.00270304
Dispersion correction	-0.019497501	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-8.90968	9.74699	0.83730
y	-3.48301	5.28968	1.80668
z	10.44985	-9.14028	1.30957
μ [Debye]			6.05788

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2061.43227868	Eh
Final Single Point Energy	-2061.45177618
CPCM Dielectric	-0.03503698	Eh
Nuclear Repulsion	2348.36173365	Eh
Dispersion correction	-0.019497501	Eh

Report data

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