tetraconazole_CONF18_water

Title:	tetraconazole_CONF18_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/433166
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_CONF18_water
Cl	-0.921879	0.798804	-2.892192
Cl	-2.828578	3.481657	1.315832
F	4.039383	-0.949689	-0.546606
F	2.546823	0.221889	-1.571680
F	4.059594	0.875397	1.522143
F	2.521918	2.035938	0.492359
O	2.065010	-0.635326	0.443726
N	-1.672993	-2.814537	0.028174
N	-1.196481	-3.541872	1.044123
N	-3.260131	-2.797797	1.514455
C	0.104215	-1.308522	-0.882592
C	-0.868908	-2.473837	-1.120199
C	1.286550	-1.746729	-0.018494
C	-0.614048	-0.099836	-0.342589
C	-1.115547	0.900038	-1.171814
C	-0.846070	0.045914	1.024090
C	3.003333	-0.097473	-0.333674
C	-1.795144	2.004730	-0.679397
C	-1.525440	1.130079	1.548630
C	-2.891636	-2.369525	0.332074
C	-1.989618	2.107953	0.685505
C	3.548122	1.177721	0.307675
C	-2.183437	-3.503404	1.902867
H	0.487733	-1.081868	-1.876546
H	-1.551618	-2.207682	-1.925051
H	-0.326535	-3.362426	-1.440970
H	0.963217	-2.245891	0.892093
H	1.899199	-2.460203	-0.573408
H	-0.489860	-0.706366	1.716111
H	-2.162960	2.767108	-1.351595
H	-1.684165	1.207482	2.614785
H	-3.476317	-1.759685	-0.338224
H	4.316712	1.649274	-0.305752
H	-2.124384	-4.015441	2.850265

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	1.734202
Cl2	C21	1.728649
F3	C17	1.358312
F4	C17	1.357591
F5	C22	1.352012
F6	C22	1.350459
O7	C17	1.331948
O7	C13	1.433480
N8	N9	1.337248
N8	C20	1.332472
N8	C12	1.442702
N9	C23	1.308817
N10	C23	1.344625
N10	C20	1.310431
C11	H24	1.089221
C11	C13	1.528596
C11	C14	1.506130
C11	C12	1.536680
C12	H25	1.088448
C12	H26	1.089336
C13	H27	1.087601
C13	H28	1.091931
C14	C16	1.393875
C14	C15	1.392431
C15	C18	1.387325
C16	H29	1.082453
C16	C19	1.382787
C17	C22	1.527823
C18	C21	1.382546
C18	H30	1.080907
C19	C21	1.384443
C19	H31	1.080681
C20	H32	1.078451
C22	H33	1.090590
C23	H34	1.078532

Solvation input


CPCM Dielectric	-0.03059535Eh
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	-2061.43021352	Eh
Nuclear Repulsion	2414.22399386	Eh
Electronic Energy	-4475.65420738	Eh
One Electron Energy	-7640.65159068	Eh
Two Electron Energy	3164.99738330	Eh
Potential Energy	-4117.32078923	Eh
Kinetic Energy	2055.89057572	Eh
Virial Ratio	2.00269452
Dispersion correction	-0.020480696	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-10.95014	11.49695	0.54681
y	-19.20029	18.62641	-0.57388
z	2.47004	-4.02829	-1.55825
μ [Debye]			4.44378

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2061.43021352	Eh
Final Single Point Energy	-2061.45069421
CPCM Dielectric	-0.03059535	Eh
Nuclear Repulsion	2414.22399386	Eh
Dispersion correction	-0.020480696	Eh

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