tetraconazole_CONF62_octanol

Title:	tetraconazole_CONF62_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/206069
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_CONF62_octanol
Cl	-0.960452	0.541909	-2.961848
Cl	-3.312371	3.450073	0.854407
F	3.571771	-0.814713	-0.987666
F	2.269562	0.904188	-1.104988
F	4.654971	0.154524	1.351371
F	3.337028	1.894588	1.227342
O	2.094654	-0.463766	0.656470
N	-1.587832	-2.789389	0.133983
N	-1.131224	-3.454189	1.198539
N	-3.293068	-2.942346	1.466864
C	0.168514	-1.222496	-0.709932
C	-0.728010	-2.444419	-0.971262
C	1.270337	-1.574144	0.284967
C	-0.662633	-0.028538	-0.318184
C	-1.232276	0.815145	-1.270305
C	-0.957052	0.245965	1.015344
C	2.922806	0.098266	-0.224602
C	-2.043836	1.885516	-0.927698
C	-1.766472	1.303744	1.392256
C	-2.875616	-2.485402	0.310759
C	-2.301968	2.119623	0.411052
C	3.968729	0.947556	0.498292
C	-2.187133	-3.522921	1.969729
H	0.640178	-1.031447	-1.675566
H	-1.365550	-2.244820	-1.830989
H	-0.120142	-3.314544	-1.219298
H	0.871830	-1.931497	1.231208
H	1.878596	-2.383583	-0.123358
H	-0.550642	-0.378106	1.800234
H	-2.465526	2.521482	-1.693583
H	-1.971524	1.483611	2.438370
H	-3.459399	-1.949737	-0.421724
H	4.662862	1.423648	-0.196354
H	-2.159774	-4.016750	2.928783

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	1.734896
Cl2	C21	1.728460
F3	C17	1.355342
F4	C17	1.360631
F5	C22	1.351877
F6	C22	1.351825
O7	C13	1.431940
O7	C17	1.333418
N8	C12	1.442174
N8	N9	1.335563
N8	C20	1.334933
N9	C23	1.309352
N10	C23	1.346489
N10	C20	1.311352
C11	C12	1.537903
C11	C13	1.525613
C11	C14	1.506588
C11	H24	1.091520
C12	H26	1.090020
C12	H25	1.088773
C13	H28	1.091742
C13	H27	1.087144
C14	C15	1.393854
C14	C16	1.392958
C15	C18	1.386255
C16	C19	1.384240
C16	H29	1.081982
C17	C22	1.528994
C18	C21	1.383362
C18	H30	1.081136
C19	C21	1.383899
C19	H31	1.081089
C20	H32	1.079014
C22	H33	1.091337
C23	H34	1.079074

Solvation input


CPCM Dielectric	-0.02673679Eh
Parameters:
Epsilon	9.8629
Refrac	1.0000
Epsilon function type	CPCM
Radii (Å):
Cl	2.3800
F	1.7300
O	1.6280
N	1.8900
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-2061.44028156	Eh
Nuclear Repulsion	2391.70171854	Eh
Electronic Energy	-4453.14200011	Eh
One Electron Energy	-7595.49416914	Eh
Two Electron Energy	3142.35216903	Eh
Potential Energy	-4117.28929371	Eh
Kinetic Energy	2055.84901214	Eh
Virial Ratio	2.00271969
Dispersion correction	-0.020027696	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-10.65413	11.23007	0.57593
y	-18.35766	17.84455	-0.51310
z	3.53244	-4.88490	-1.35246
μ [Debye]			3.95747

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2061.44028156	Eh
Final Single Point Energy	-2061.46030926
CPCM Dielectric	-0.02673679	Eh
Nuclear Repulsion	2391.70171854	Eh
Dispersion correction	-0.020027696	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License