tetraconazole_CONF332_water

Title:	tetraconazole_CONF332_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/205936
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_CONF332_water
Cl	-1.345963	0.907831	-3.085965
Cl	-2.923050	3.466958	1.329782
F	2.481022	-0.143284	1.556770
F	3.846431	-1.314936	0.366437
F	4.745166	1.178037	0.899475
F	2.965176	2.061274	-0.006300
O	2.042623	-0.435528	-0.615617
N	-1.653960	-2.827538	-0.100080
N	-0.966163	-3.462938	0.853805
N	-3.035957	-2.976255	1.571828
C	-0.105368	-1.222236	-1.218336
C	-1.045905	-2.427210	-1.345385
C	1.193526	-1.589289	-0.519269
C	-0.801015	-0.039627	-0.592336
C	-1.391683	0.967616	-1.353106
C	-0.916803	0.073929	0.792015
C	2.992321	-0.260939	0.304465
C	-2.042668	2.049752	-0.779436
C	-1.568680	1.133574	1.397310
C	-2.873785	-2.533237	0.348091
C	-2.120880	2.120968	0.599522
C	3.792530	0.993224	-0.043266
C	-1.835967	-3.526020	1.830168
H	0.162399	-0.978485	-2.248453
H	-1.852517	-2.185634	-2.035411
H	-0.510449	-3.278803	-1.763591
H	1.042267	-1.887219	0.517914
H	1.660676	-2.426390	-1.041429
H	-0.488759	-0.683305	1.436445
H	-2.477975	2.820541	-1.400409
H	-1.636533	1.185082	2.474851
H	-3.607633	-2.014984	-0.249339
H	4.260364	0.922696	-1.025901
H	-1.595508	-4.003468	2.767516

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	1.734493
Cl2	C21	1.728712
F3	C17	1.357769
F4	C17	1.358033
F5	C22	1.352935
F6	C22	1.351522
O7	C13	1.435762
O7	C17	1.333776
N8	C12	1.442490
N8	N9	1.336673
N8	C20	1.332458
N9	C23	1.309131
N10	C23	1.344975
N10	C20	1.311525
C11	C12	1.533856
C11	C13	1.520049
C11	C14	1.508100
C11	H24	1.091904
C12	H26	1.089413
C12	H25	1.088631
C13	H28	1.091613
C13	H27	1.089674
C14	C16	1.393818
C14	C15	1.393628
C15	C18	1.387046
C16	C19	1.383536
C16	H29	1.082550
C17	C22	1.527801
C18	C21	1.383009
C18	H30	1.081303
C19	C21	1.384318
C19	H31	1.080903
C20	H32	1.078908
C22	H33	1.090603
C23	H34	1.079073

Solvation input


CPCM Dielectric	-0.03133062Eh
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	-2061.43332536	Eh
Nuclear Repulsion	2377.94592475	Eh
Electronic Energy	-4439.37925010	Eh
One Electron Energy	-7567.93454212	Eh
Two Electron Energy	3128.55529202	Eh
Potential Energy	-4117.30017731	Eh
Kinetic Energy	2055.86685195	Eh
Virial Ratio	2.00270760
Dispersion correction	-0.019562090	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-11.82787	11.82889	0.00102
y	-19.21122	18.32921	-0.88201
z	-2.70469	0.53249	-2.17220
μ [Debye]			5.95909

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2061.43332536	Eh
Final Single Point Energy	-2061.45288745
CPCM Dielectric	-0.03133062	Eh
Nuclear Repulsion	2377.94592475	Eh
Dispersion correction	-0.019562090	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License