tetraconazole_CONF93_water

Title:	tetraconazole_CONF93_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/205834
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_CONF93_water
Cl	-2.062356	0.449461	-2.714802
Cl	-1.892295	5.066380	-0.032596
F	3.347533	-1.415207	-0.711257
F	2.695573	0.562161	-1.279702
F	3.542680	-0.612130	1.912624
F	2.838819	1.378091	1.350383
O	1.453695	-0.615674	0.154621
N	-0.956060	-2.988031	1.046863
N	-1.883955	-3.738905	0.449835
N	-0.118384	-4.993559	1.036534
C	-0.874966	-0.880238	-0.211534
C	-1.090364	-1.554052	1.147509
C	0.510394	-1.146779	-0.782332
C	-1.145363	0.603331	-0.157642
C	-1.677752	1.290992	-1.247923
C	-0.829145	1.363702	0.965814
C	2.686763	-0.322189	-0.250025
C	-1.912789	2.656660	-1.225788
C	-1.053357	2.728910	1.022472
C	0.089450	-3.745064	1.377844
C	-1.597882	3.364018	-0.079315
C	3.489028	0.281928	0.900630
C	-1.338215	-4.927081	0.473604
H	-1.580087	-1.341616	-0.906426
H	-0.377880	-1.223335	1.900152
H	-2.086940	-1.326224	1.521683
H	0.683077	-2.216872	-0.918911
H	0.605216	-0.672078	-1.760425
H	-0.403406	0.890063	1.838629
H	-2.333399	3.155061	-2.087703
H	-0.799745	3.283574	1.914741
H	0.964112	-3.353760	1.873327
H	4.500617	0.554315	0.597429
H	-1.846782	-5.787996	0.069734

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	1.734309
Cl2	C21	1.728264
F3	C17	1.357954
F4	C17	1.357346
F5	C22	1.351425
F6	C22	1.351526
O7	C13	1.431702
O7	C17	1.330537
N8	C12	1.443767
N8	N9	1.334632
N8	C20	1.332568
N9	C23	1.307731
N10	C23	1.345101
N10	C20	1.310888
C11	C12	1.532129
C11	C13	1.521866
C11	C14	1.508972
C11	H24	1.092218
C12	H26	1.088612
C12	H25	1.087878
C13	H27	1.092507
C13	H28	1.091329
C14	C15	1.394643
C14	C16	1.392951
C15	C18	1.385923
C16	C19	1.384657
C16	H29	1.080460
C17	C22	1.527283
C18	C21	1.383446
C18	H30	1.080839
C19	C21	1.383403
C19	H31	1.080794
C20	H32	1.078729
C22	H33	1.090614
C23	H34	1.078390

Solvation input


CPCM Dielectric	-0.02866236Eh
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	-2061.43286101	Eh
Nuclear Repulsion	2358.14616430	Eh
Electronic Energy	-4419.57902531	Eh
One Electron Energy	-7527.73632941	Eh
Two Electron Energy	3108.15730410	Eh
Potential Energy	-4117.31998185	Eh
Kinetic Energy	2055.88712084	Eh
Virial Ratio	2.00269749
Dispersion correction	-0.018632006	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-8.89981	9.35827	0.45846
y	-15.02703	15.94591	0.91889
z	6.40253	-5.93199	0.47053
μ [Debye]			2.87115

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2061.43286101	Eh
Final Single Point Energy	-2061.45149301
CPCM Dielectric	-0.02866236	Eh
Nuclear Repulsion	2358.1461643	Eh
Dispersion correction	-0.018632006	Eh

Report data

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