tetraconazole_CONF226_water

Title:	tetraconazole_CONF226_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/205979
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_CONF226_water
Cl	-1.274564	1.020178	-2.991806
Cl	-4.957558	2.967690	0.350808
F	3.769125	0.991350	-0.197300
F	3.690924	0.275591	1.836142
F	5.841689	-0.610172	0.435661
F	4.532969	-1.526868	-1.052670
O	2.352374	-0.657454	0.309453
N	-0.887130	-2.170712	0.227201
N	-0.282925	-2.741117	1.274722
N	-2.512754	-2.822652	1.516333
C	0.194428	-0.054348	-0.517503
C	-0.149789	-1.519832	-0.827938
C	1.182365	0.109632	0.629902
C	-1.067006	0.741817	-0.293122
C	-1.813644	1.245053	-1.359587
C	-1.586816	0.949606	0.983205
C	3.551379	-0.123026	0.546447
C	-3.004989	1.928654	-1.178343
C	-2.772591	1.631916	1.199533
C	-2.209353	-2.217165	0.394162
C	-3.473341	2.116723	0.110367
C	4.625130	-1.167731	0.246419
C	-1.296666	-3.117943	2.010767
H	0.692242	0.325755	-1.412905
H	-0.755457	-1.567875	-1.731564
H	0.751091	-2.096847	-1.024541
H	1.412618	1.169435	0.749716
H	0.799042	-0.260653	1.579553
H	-1.063055	0.574773	1.851617
H	-3.555362	2.305267	-2.028928
H	-3.138963	1.773779	2.206327
H	-2.906611	-1.822040	-0.328135
H	4.524350	-2.048956	0.879384
H	-1.150897	-3.636575	2.945188

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	1.733584
Cl2	C21	1.727674
F3	C17	1.357353
F4	C17	1.357086
F5	C22	1.351555
F6	C22	1.350965
O7	C13	1.435280
O7	C17	1.333939
N8	C12	1.442441
N8	N9	1.337059
N8	C20	1.333532
N9	C23	1.308217
N10	C23	1.345560
N10	C20	1.310700
C11	C12	1.537042
C11	C13	1.522973
C11	C14	1.508457
C11	H24	1.092722
C12	H25	1.088890
C12	H26	1.087743
C13	H27	1.091125
C13	H28	1.088983
C14	C15	1.395730
C14	C16	1.393696
C15	C18	1.385447
C16	C19	1.385066
C16	H29	1.081187
C17	C22	1.527863
C18	C21	1.384015
C18	H30	1.080853
C19	C21	1.382885
C19	H31	1.080735
C20	H32	1.078891
C22	H33	1.089660
C23	H34	1.078596

Solvation input


CPCM Dielectric	-0.02954284Eh
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	-2061.43162740	Eh
Nuclear Repulsion	2318.20925618	Eh
Electronic Energy	-4379.64088358	Eh
One Electron Energy	-7447.71883410	Eh
Two Electron Energy	3068.07795052	Eh
Potential Energy	-4117.30310621	Eh
Kinetic Energy	2055.87147880	Eh
Virial Ratio	2.00270452
Dispersion correction	-0.019000957	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-12.32390	11.91283	-0.41106
y	-9.62998	9.79620	0.16621
z	6.07623	-6.31390	-0.23767
μ [Debye]			1.27873

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2061.4316274	Eh
Final Single Point Energy	-2061.45062836
CPCM Dielectric	-0.02954284	Eh
Nuclear Repulsion	2318.20925618	Eh
Dispersion correction	-0.019000957	Eh

Report data

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