tetraconazole_CONF691_water

Title:	tetraconazole_CONF691_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/205859
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_CONF691_water
Cl	-1.059607	-0.430549	-2.055395
Cl	-3.205880	3.636228	0.654043
F	3.382658	-0.934745	-0.624162
F	1.981544	0.658941	-1.012990
F	4.533874	1.449448	-1.253030
F	4.992515	0.772501	0.771677
O	2.362971	0.053646	1.106873
N	-1.633881	-2.771486	0.426925
N	-1.545091	-3.563667	-0.643941
N	-3.616352	-2.718465	-0.461720
C	0.310386	-1.264196	0.604988
C	-0.476256	-2.433421	1.216303
C	1.597772	-1.116847	1.410871
C	-0.536444	-0.017319	0.583969
C	-1.205845	0.422076	-0.555749
C	-0.739813	0.714648	1.751786
C	2.896567	0.218220	-0.110998
C	-2.025967	1.541067	-0.549065
C	-1.551733	1.834169	1.794108
C	-2.864852	-2.266999	0.512571
C	-2.187500	2.239880	0.632838
C	4.011664	1.259697	-0.020646
C	-2.754742	-3.502753	-1.135053
H	0.570940	-1.554978	-0.413579
H	0.152155	-3.320299	1.287363
H	-0.813689	-2.187932	2.223179
H	1.390214	-1.021143	2.475718
H	2.209091	-2.012605	1.287212
H	-0.258546	0.405655	2.670785
H	-2.528775	1.856184	-1.452581
H	-1.682692	2.377334	2.719163
H	-3.172193	-1.601985	1.304413
H	3.656214	2.210136	0.377552
H	-3.030859	-4.053210	-2.020525

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	1.731269
Cl2	C21	1.728391
F3	C17	1.352387
F4	C17	1.358342
F5	C22	1.351843
F6	C22	1.351741
O7	C13	1.431083
O7	C17	1.339783
N8	C12	1.441354
N8	N9	1.334986
N8	C20	1.333091
N9	C23	1.306965
N10	C23	1.345681
N10	C20	1.310655
C11	C12	1.536099
C11	C13	1.525949
C11	C14	1.507403
C11	H24	1.090835
C12	H26	1.089920
C12	H25	1.089267
C13	H28	1.091506
C13	H27	1.089100
C14	C16	1.393173
C14	C15	1.392883
C15	C18	1.387366
C16	C19	1.383594
C16	H29	1.082430
C17	C22	1.528489
C18	C21	1.382508
C18	H30	1.080951
C19	C21	1.384684
C19	H31	1.080697
C20	H32	1.078757
C22	H33	1.090065
C23	H34	1.078566

Solvation input


CPCM Dielectric	-0.03683594Eh
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	-2061.43106622	Eh
Nuclear Repulsion	2407.22966189	Eh
Electronic Energy	-4468.66072811	Eh
One Electron Energy	-7626.52134566	Eh
Two Electron Energy	3157.86061754	Eh
Potential Energy	-4117.31601278	Eh
Kinetic Energy	2055.88494656	Eh
Virial Ratio	2.00269768
Dispersion correction	-0.020358234	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-11.41172	11.91801	0.50629
y	-14.37120	14.57528	0.20408
z	13.64176	-10.81220	2.82956
μ [Debye]			7.32479

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2061.43106622	Eh
Final Single Point Energy	-2061.45142446
CPCM Dielectric	-0.03683594	Eh
Nuclear Repulsion	2407.22966189	Eh
Dispersion correction	-0.020358234	Eh

Report data

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