tetraconazole_CONF414_water

Title:	tetraconazole_CONF414_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/205916
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_CONF414_water
Cl	-1.793537	0.346762	-2.818389
Cl	-1.764590	4.996919	-0.189079
F	3.240885	-0.789391	-0.882116
F	2.098431	1.040904	-0.829500
F	4.346187	1.087754	0.697123
F	3.622003	-0.611034	1.862877
O	1.380430	-0.719174	0.345584
N	-1.238468	-3.071357	1.080733
N	-2.183521	-3.767558	0.443806
N	-0.563981	-5.135246	1.180093
C	-0.942960	-0.980942	-0.180581
C	-1.283270	-1.630693	1.164100
C	0.482970	-1.277589	-0.626404
C	-1.183890	0.507802	-0.172199
C	-1.554261	1.197344	-1.326307
C	-0.988821	1.272157	0.975546
C	2.444033	-0.038280	-0.081080
C	-1.739353	2.570446	-1.347327
C	-1.164005	2.645600	0.989595
C	-0.280142	-3.896620	1.501813
C	-1.539726	3.284007	-0.178807
C	3.233331	0.456184	1.129844
C	-1.736331	-4.993099	0.535157
H	-1.594385	-1.439847	-0.928178
H	-0.594477	-1.340090	1.955043
H	-2.282888	-1.336926	1.480580
H	0.667385	-2.351665	-0.686113
H	0.651135	-0.865369	-1.622146
H	-0.695724	0.795951	1.900740
H	-2.032430	3.070389	-2.259724
H	-1.004797	3.203637	1.901343
H	0.589700	-3.558656	2.043142
H	2.647757	1.133098	1.752573
H	-2.285033	-5.824472	0.121641

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	1.734085
Cl2	C21	1.727639
F3	C17	1.356761
F4	C17	1.358017
F5	C22	1.350769
F6	C22	1.351798
O7	C13	1.435974
O7	C17	1.333008
N8	C12	1.443769
N8	N9	1.335476
N8	C20	1.332950
N9	C23	1.307775
N10	C23	1.345568
N10	C20	1.310825
C11	C12	1.531716
C11	C13	1.523166
C11	C14	1.508137
C11	H24	1.092634
C12	H26	1.088896
C12	H25	1.088337
C13	H27	1.091427
C13	H28	1.090737
C14	C15	1.394492
C14	C16	1.392698
C15	C18	1.385680
C16	C19	1.384642
C16	H29	1.081047
C17	C22	1.527685
C18	C21	1.383640
C18	H30	1.080882
C19	C21	1.383435
C19	H31	1.080758
C20	H32	1.078834
C22	H33	1.090367
C23	H34	1.078541

Solvation input


CPCM Dielectric	-0.03171150Eh
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	-2061.43278444	Eh
Nuclear Repulsion	2352.26049006	Eh
Electronic Energy	-4413.69327450	Eh
One Electron Energy	-7515.44037169	Eh
Two Electron Energy	3101.74709719	Eh
Potential Energy	-4117.30658712	Eh
Kinetic Energy	2055.87380267	Eh
Virial Ratio	2.00270395
Dispersion correction	-0.018767069	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-13.24861	12.56786	-0.68075
y	-15.96295	16.99512	1.03217
z	8.71547	-7.56885	1.14662
μ [Debye]			4.28618

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2061.43278444	Eh
Final Single Point Energy	-2061.45155151
CPCM Dielectric	-0.0317115	Eh
Nuclear Repulsion	2352.26049006	Eh
Dispersion correction	-0.018767069	Eh

Report data

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