tetraconazole_CONF79_water

Title:	tetraconazole_CONF79_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/205848
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_CONF79_water
Cl	-2.260105	0.534113	-2.678168
Cl	-2.373773	5.027942	0.209949
F	2.917482	-1.979010	0.300037
F	3.278655	-0.573880	-1.298702
F	3.057433	0.065339	2.143736
F	3.451837	1.479311	0.525180
O	1.468566	-0.310076	-0.018900
N	-0.769541	-2.949095	0.886121
N	-1.616056	-3.701690	0.180049
N	0.111261	-4.935676	0.907453
C	-0.846031	-0.789842	-0.288230
C	-0.971815	-1.528317	1.047131
C	0.535201	-0.935041	-0.909438
C	-1.232235	0.663733	-0.162583
C	-1.878179	1.344895	-1.193784
C	-0.929502	1.401319	0.979832
C	2.747923	-0.676596	-0.055085
C	-2.235034	2.680813	-1.095481
C	-1.269942	2.736880	1.110249
C	0.253146	-3.694089	1.303953
C	-1.927067	3.364749	0.066967
C	3.571372	0.186372	0.899348
C	-1.046431	-4.878181	0.225528
H	-1.535796	-1.274306	-0.982494
H	-0.243894	-1.191679	1.782648
H	-1.961973	-1.362555	1.469618
H	0.774621	-1.988957	-1.067616
H	0.566388	-0.438838	-1.880842
H	-0.415789	0.932993	1.807526
H	-2.742460	3.174830	-1.912187
H	-1.020472	3.273913	2.014321
H	1.055929	-3.303266	1.908195
H	4.624156	-0.097870	0.906877
H	-1.489551	-5.736352	-0.254502

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	1.733964
Cl2	C21	1.728063
F3	C17	1.360568
F4	C17	1.356027
F5	C22	1.351771
F6	C22	1.351289
O7	C13	1.433461
O7	C17	1.331315
N8	C12	1.444108
N8	N9	1.334738
N8	C20	1.332475
N9	C23	1.307927
N10	C23	1.344834
N10	C20	1.311061
C11	C12	1.531129
C11	C13	1.521441
C11	C14	1.509245
C11	H24	1.092009
C12	H26	1.089213
C12	H25	1.088200
C13	H27	1.092283
C13	H28	1.091245
C14	C15	1.394489
C14	C16	1.393123
C15	C18	1.386249
C16	C19	1.384424
C16	H29	1.080883
C17	C22	1.527653
C18	C21	1.383437
C18	H30	1.080992
C19	C21	1.383644
C19	H31	1.080734
C20	H32	1.078106
C22	H33	1.090506
C23	H34	1.078537

Solvation input


CPCM Dielectric	-0.02874359Eh
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	-2061.43312426	Eh
Nuclear Repulsion	2349.33316867	Eh
Electronic Energy	-4410.76629293	Eh
One Electron Energy	-7510.16887493	Eh
Two Electron Energy	3099.40258200	Eh
Potential Energy	-4117.31228320	Eh
Kinetic Energy	2055.87915894	Eh
Virial Ratio	2.00270150
Dispersion correction	-0.018660345	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-7.82182	8.28979	0.46797
y	-14.12946	14.79016	0.66069
z	5.34845	-4.70644	0.64202
μ [Debye]			2.62643

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2061.43312426	Eh
Final Single Point Energy	-2061.4517846
CPCM Dielectric	-0.02874359	Eh
Nuclear Repulsion	2349.33316867	Eh
Dispersion correction	-0.018660345	Eh

Report data

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