tetraconazole_CONF177_octanol

Title:	tetraconazole_CONF177_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/206188
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_CONF177_octanol
Cl	-0.864933	0.293270	-2.506988
Cl	-4.898588	2.916703	-0.192654
F	2.979818	-0.022861	-1.396022
F	4.042217	1.536619	-0.349029
F	4.204613	-1.927144	0.180321
F	5.312644	-0.345303	1.202190
O	2.663030	0.219890	0.805185
N	-0.882370	-2.114426	1.126846
N	-0.842381	-2.895166	0.047259
N	-2.798843	-3.128652	1.108709
C	0.291455	-0.110409	0.351051
C	0.196968	-1.203186	1.419817
C	1.400416	0.889170	0.667628
C	-1.006574	0.641685	0.190813
C	-1.602196	0.867778	-1.048526
C	-1.656720	1.167962	1.305649
C	3.538649	0.284242	-0.197751
C	-2.795478	1.563049	-1.178965
C	-2.845940	1.868053	1.209821
C	-2.056375	-2.255340	1.745723
C	-3.409088	2.054719	-0.041245
C	4.700708	-0.677766	0.044687
C	-2.009264	-3.486733	0.077881
H	0.531326	-0.604578	-0.590630
H	1.126080	-1.769942	1.464304
H	0.024443	-0.791635	2.414032
H	1.435870	1.666929	-0.097449
H	1.221975	1.384493	1.622908
H	-1.228013	1.031196	2.290639
H	-3.234759	1.716694	-2.154830
H	-3.322023	2.257586	2.098695
H	-2.317874	-1.719646	2.644881
H	5.424129	-0.657860	-0.771889
H	-2.301580	-4.207618	-0.669903

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	1.732261
Cl2	C21	1.727585
F3	C17	1.357372
F4	C17	1.358276
F5	C22	1.351093
F6	C22	1.350855
O7	C13	1.435636
O7	C17	1.332941
N8	C12	1.442623
N8	C20	1.334599
N8	N9	1.332915
N9	C23	1.308627
N10	C23	1.346946
N10	C20	1.311381
C11	C12	1.531454
C11	C13	1.526163
C11	C14	1.508708
C11	H24	1.090185
C12	H26	1.089772
C12	H25	1.089239
C13	H27	1.091563
C13	H28	1.090755
C14	C16	1.393742
C14	C15	1.393501
C15	C18	1.387205
C16	C19	1.383313
C16	H29	1.082913
C17	C22	1.527945
C18	C21	1.382991
C18	H30	1.081151
C19	C21	1.384610
C19	H31	1.080966
C20	H32	1.078812
C22	H33	1.091114
C23	H34	1.079030

Solvation input


CPCM Dielectric	-0.03012489Eh
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	-2061.44176259	Eh
Nuclear Repulsion	2337.87570307	Eh
Electronic Energy	-4399.31746565	Eh
One Electron Energy	-7487.79063403	Eh
Two Electron Energy	3088.47316837	Eh
Potential Energy	-4117.30006140	Eh
Kinetic Energy	2055.85829882	Eh
Virial Ratio	2.00271588
Dispersion correction	-0.018908227	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-10.04407	10.77731	0.73324
y	-5.30548	6.69056	1.38508
z	11.66934	-10.53490	1.13444
μ [Debye]			4.91761

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2061.44176259	Eh
Final Single Point Energy	-2061.46067081
CPCM Dielectric	-0.03012489	Eh
Nuclear Repulsion	2337.87570307	Eh
Dispersion correction	-0.018908227	Eh

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