tetraconazole_CONF208_water

Title:	tetraconazole_CONF208_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/433155
Program:	Orca 4.2.1 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C13H11Cl2F4N3O
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

34
tetraconazole_CONF208_water
Cl	-0.873047	0.662661	-2.940244
Cl	-3.308607	3.497385	0.877846
F	3.788940	-0.865873	-0.487534
F	2.432147	0.679773	-1.138735
F	4.675009	1.649288	-0.008034
F	4.296603	0.525392	1.825139
O	1.979104	-0.434451	0.753343
N	-1.626382	-2.790195	0.068043
N	-1.206539	-3.556646	1.080342
N	-3.298000	-2.837731	1.457964
C	0.134194	-1.194912	-0.705745
C	-0.755604	-2.408772	-1.016832
C	1.207855	-1.561290	0.314259
C	-0.699460	-0.004832	-0.309659
C	-1.209748	0.883989	-1.253841
C	-1.052485	0.223167	1.019201
C	2.934364	0.078469	-0.027366
C	-2.010222	1.961532	-0.906668
C	-1.851945	1.286824	1.400261
C	-2.864581	-2.362245	0.315823
C	-2.319674	2.153566	0.427778
C	3.701919	1.130422	0.772920
C	-2.241926	-3.556367	1.880068
H	0.632357	-0.987198	-1.653149
H	-1.381452	-2.183397	-1.878515
H	-0.143374	-3.268595	-1.284807
H	0.783266	-1.961328	1.231725
H	1.852136	-2.338349	-0.100675
H	-0.699961	-0.442810	1.796337
H	-2.382583	2.635222	-1.665476
H	-2.101324	1.432323	2.441801
H	-3.414379	-1.729482	-0.362937
H	3.052242	1.930020	1.129111
H	-2.236453	-4.107192	2.807290

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	1.733871
Cl2	C21	1.728120
F3	C17	1.354192
F4	C17	1.359753
F5	C22	1.351301
F6	C22	1.351619
O7	C17	1.336082
O7	C13	1.434359
N8	C12	1.442460
N8	N9	1.337335
N8	C20	1.333294
N9	C23	1.308277
N10	C23	1.345326
N10	C20	1.310887
C11	C12	1.536871
C11	H24	1.090360
C11	C13	1.525578
C11	C14	1.506039
C12	H26	1.089005
C12	H25	1.088567
C13	H28	1.091370
C13	H27	1.087221
C14	C16	1.393728
C14	C15	1.393512
C15	C18	1.386502
C16	C19	1.384091
C16	H29	1.082469
C17	C22	1.528464
C18	C21	1.383251
C18	H30	1.080880
C19	C21	1.384101
C19	H31	1.080817
C20	H32	1.078602
C22	H33	1.090096
C23	H34	1.078508

Solvation input


CPCM Dielectric	-0.02983361Eh
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	-2061.43092215	Eh
Nuclear Repulsion	2379.58389261	Eh
Electronic Energy	-4441.01481477	Eh
One Electron Energy	-7570.61350992	Eh
Two Electron Energy	3129.59869515	Eh
Potential Energy	-4117.30936309	Eh
Kinetic Energy	2055.87844093	Eh
Virial Ratio	2.00270078
Dispersion correction	-0.019996396	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-14.08849	13.65679	-0.43170
y	-17.80208	17.58084	-0.22124
z	4.87762	-5.56377	-0.68615
μ [Debye]			2.13588

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2061.43092215	Eh
Final Single Point Energy	-2061.45091855
CPCM Dielectric	-0.02983361	Eh
Nuclear Repulsion	2379.58389261	Eh
Dispersion correction	-0.019996396	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License