tetraconazole_CONF254_octanol

Title:	tetraconazole_CONF254_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/206161
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_CONF254_octanol
Cl	-1.632571	-0.490065	-2.226166
Cl	-4.714324	3.314027	-0.097733
F	3.779133	1.091482	-1.056715
F	4.183441	1.376560	1.044316
F	4.498294	-1.570624	-0.833078
F	4.971509	-1.239993	1.274357
O	2.619594	-0.096441	0.436436
N	-1.014953	-2.090550	0.919655
N	-0.812354	-3.101349	0.073120
N	-2.968528	-2.998716	0.666630
C	0.252629	-0.096479	0.220936
C	0.056268	-1.192796	1.276282
C	1.472035	0.759365	0.541091
C	-0.985407	0.757661	0.107202
C	-1.890535	0.648210	-0.947247
C	-1.295618	1.678203	1.107572
C	3.799257	0.442653	0.136466
C	-3.036406	1.427058	-1.021638
C	-2.429042	2.470293	1.062288
C	-2.305157	-2.035696	1.259859
C	-3.291864	2.337192	-0.012318
C	4.876793	-0.638524	0.068142
C	-2.008106	-3.618514	-0.047140
H	0.448132	-0.581004	-0.737393
H	0.960087	-1.788794	1.391215
H	-0.174850	-0.755606	2.248175
H	1.529835	1.589612	-0.164323
H	1.431288	1.170978	1.551660
H	-0.638442	1.787444	1.961048
H	-3.717817	1.318547	-1.853983
H	-2.632313	3.175278	1.856163
H	-2.704447	-1.298399	1.939308
H	5.848250	-0.229818	-0.214461
H	-2.195996	-4.479993	-0.669069

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	1.731430
Cl2	C21	1.727685
F3	C17	1.358332
F4	C17	1.357929
F5	C22	1.350655
F6	C22	1.351181
O7	C13	1.435356
O7	C17	1.331243
N8	C12	1.442449
N8	C20	1.335430
N8	N9	1.333935
N9	C23	1.308337
N10	C23	1.347601
N10	C20	1.311255
C11	C12	1.534348
C11	C13	1.523784
C11	C14	1.508384
C11	H24	1.091504
C12	H26	1.090471
C12	H25	1.088720
C13	H28	1.091941
C13	H27	1.090990
C14	C16	1.394406
C14	C15	1.393951
C15	C18	1.387501
C16	C19	1.383513
C16	H29	1.082698
C17	C22	1.527971
C18	C21	1.382870
C18	H30	1.081154
C19	C21	1.384542
C19	H31	1.081000
C20	H32	1.079208
C22	H33	1.091162
C23	H34	1.079002

Solvation input


CPCM Dielectric	-0.03005836Eh
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	-2061.44188802	Eh
Nuclear Repulsion	2318.40938208	Eh
Electronic Energy	-4379.85127010	Eh
One Electron Energy	-7448.70277966	Eh
Two Electron Energy	3068.85150957	Eh
Potential Energy	-4117.29252954	Eh
Kinetic Energy	2055.85064152	Eh
Virial Ratio	2.00271968
Dispersion correction	-0.018710103	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-9.32647	10.28775	0.96128
y	-3.73905	5.64254	1.90349
z	9.50438	-8.22784	1.27654
μ [Debye]			6.31722

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2061.44188802	Eh
Final Single Point Energy	-2061.46059812
CPCM Dielectric	-0.03005836	Eh
Nuclear Repulsion	2318.40938208	Eh
Dispersion correction	-0.018710103	Eh

Report data

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