tetraconazole_CONF308_octanol

Title:	tetraconazole_CONF308_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/206138
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_CONF308_octanol
Cl	-1.335954	0.149801	-2.368395
Cl	-3.081627	3.296666	1.575823
F	3.559220	0.502717	1.256526
F	4.391855	-0.871284	-0.183198
F	5.156489	1.693148	-0.574883
F	3.073672	2.329776	-0.750699
O	2.257021	-0.245013	-0.396385
N	-1.825130	-2.778813	0.125684
N	-2.725037	-2.507818	1.072400
N	-3.742250	-2.918955	-0.878504
C	0.221488	-1.435139	-0.177540
C	-0.408010	-2.711914	0.394379
C	1.673813	-1.374176	0.261222
C	-0.567620	-0.213861	0.222741
C	-1.319282	0.535869	-0.676997
C	-0.622505	0.171298	1.559941
C	3.487400	0.132707	-0.046159
C	-2.093665	1.615776	-0.275976
C	-1.378042	1.244444	1.993520
C	-2.443749	-3.014032	-1.033951
C	-2.114606	1.958446	1.062798
C	3.918485	1.293239	-0.941644
C	-3.858402	-2.604476	0.426487
H	0.221441	-1.529576	-1.264413
H	0.076584	-3.588477	-0.036164
H	-0.287254	-2.768504	1.475608
H	1.759189	-1.283340	1.346658
H	2.185025	-2.291336	-0.041357
H	-0.066181	-0.389225	2.300894
H	-2.669862	2.175214	-0.999746
H	-1.395912	1.511479	3.040792
H	-1.918758	-3.256669	-1.944667
H	3.923145	1.014347	-1.996189
H	-4.806984	-2.447933	0.916220

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	1.734979
Cl2	C21	1.728918
F3	C17	1.356117
F4	C17	1.358240
F5	C22	1.351701
F6	C22	1.350769
O7	C13	1.430939
O7	C17	1.333853
N8	C12	1.443919
N8	C20	1.335204
N8	N9	1.333995
N9	C23	1.308076
N10	C23	1.347364
N10	C20	1.311224
C11	C12	1.534117
C11	C13	1.518380
C11	C14	1.508123
C11	H24	1.090968
C12	H25	1.090212
C12	H26	1.089422
C13	H28	1.092737
C13	H27	1.092571
C14	C16	1.392646
C14	C15	1.391625
C15	C18	1.388051
C16	C19	1.382197
C16	H29	1.082910
C17	C22	1.527927
C18	C21	1.382092
C18	H30	1.081118
C19	C21	1.385124
C19	H31	1.080928
C20	H32	1.078838
C22	H33	1.090811
C23	H34	1.078959

Solvation input


CPCM Dielectric	-0.03229100Eh
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	-2061.44117155	Eh
Nuclear Repulsion	2357.40955873	Eh
Electronic Energy	-4418.85073028	Eh
One Electron Energy	-7526.89850052	Eh
Two Electron Energy	3108.04777024	Eh
Potential Energy	-4117.30157946	Eh
Kinetic Energy	2055.86040791	Eh
Virial Ratio	2.00271456
Dispersion correction	-0.019097130	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-11.88817	13.20632	1.31816
y	-20.19367	18.56240	-1.63127
z	3.90405	-4.11077	-0.20672
μ [Debye]			5.35668

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2061.44117155	Eh
Final Single Point Energy	-2061.46026868
CPCM Dielectric	-0.032291	Eh
Nuclear Repulsion	2357.40955873	Eh
Dispersion correction	-0.019097130	Eh

Report data

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