tetraconazole_CONF447_water

Title:	tetraconazole_CONF447_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/433114
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_CONF447_water
Cl	-1.899727	-0.827252	-2.264491
Cl	-4.801895	3.121092	-0.148089
F	4.028922	1.216634	-0.822830
F	3.945187	0.898522	1.308425
F	4.627640	-1.740185	0.965303
F	6.049569	-0.311177	0.123190
O	2.558962	-0.256728	-0.010359
N	-1.020882	-2.159446	0.979015
N	-0.928323	-3.227827	0.182980
N	-3.043889	-2.948244	0.877439
C	0.186664	-0.268431	-0.014829
C	0.091277	-1.256516	1.154866
C	1.421607	0.613295	0.099877
C	-1.058984	0.579604	-0.088116
C	-2.049193	0.400694	-1.051819
C	-1.289984	1.561674	0.874354
C	3.779771	0.270848	0.117870
C	-3.200351	1.174620	-1.082792
C	-2.427472	2.348820	0.873628
C	-2.285747	-1.997806	1.368057
C	-3.373948	2.148399	-0.116676
C	4.815685	-0.842317	-0.028016
C	-2.159832	-3.664621	0.158783
H	0.288186	-0.845211	-0.935705
H	0.996452	-1.854307	1.237474
H	-0.042669	-0.730952	2.100446
H	1.425332	1.344894	-0.709637
H	1.448892	1.145910	1.052391
H	-0.566447	1.721076	1.663607
H	-3.947736	1.013293	-1.846788
H	-2.569428	3.100842	1.636595
H	-2.602199	-1.199724	2.021433
H	4.747702	-1.343451	-0.993411
H	-2.432887	-4.547220	-0.397892

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	1.732272
Cl2	C21	1.728048
F3	C17	1.357020
F4	C17	1.356008
F5	C22	1.352113
F6	C22	1.351829
O7	C13	1.436199
O7	C17	1.336096
N8	C20	1.333178
N8	N9	1.335544
N8	C12	1.443296
N9	C23	1.306900
N10	C20	1.311037
N10	C23	1.345815
C11	C13	1.521737
C11	H24	1.091327
C11	C12	1.534144
C11	C14	1.508699
C12	H25	1.087897
C12	H26	1.090083
C13	H28	1.091653
C13	H27	1.091130
C14	C15	1.393286
C14	C16	1.394335
C15	C18	1.387475
C16	H29	1.082513
C16	C19	1.383285
C17	C22	1.527592
C18	C21	1.382665
C18	H30	1.080880
C19	H31	1.080651
C19	C21	1.384445
C20	H32	1.078878
C22	H33	1.089837
C23	H34	1.078623

Solvation input


CPCM Dielectric	-0.03423456Eh
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	-2061.43392030	Eh
Nuclear Repulsion	2310.57710297	Eh
Electronic Energy	-4372.01102327	Eh
One Electron Energy	-7432.52291977	Eh
Two Electron Energy	3060.51189650	Eh
Potential Energy	-4117.30955201	Eh
Kinetic Energy	2055.87563171	Eh
Virial Ratio	2.00270361
Dispersion correction	-0.018890383	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-11.26312	11.63361	0.37049
y	-4.95187	6.34272	1.39085
z	6.26924	-5.79062	0.47862
μ [Debye]			3.85550

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2061.4339203	Eh
Final Single Point Energy	-2061.45281068
CPCM Dielectric	-0.03423456	Eh
Nuclear Repulsion	2310.57710297	Eh
Dispersion correction	-0.018890383	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License