tetraconazole_CONF180_water

Title:	tetraconazole_CONF180_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/433165
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_CONF180_water
Cl	-0.767175	0.632987	-2.943201
Cl	-3.310281	3.488908	0.785533
F	3.483818	-0.780499	-1.001243
F	2.186984	0.945894	-1.027020
F	4.713022	0.126400	1.257071
F	3.350747	1.830867	1.334010
O	2.076778	-0.460297	0.710273
N	-1.582117	-2.811042	0.171529
N	-1.129981	-3.529630	1.204680
N	-3.243648	-2.874484	1.572816
C	0.159803	-1.225495	-0.669480
C	-0.735017	-2.446556	-0.937819
C	1.242129	-1.568199	0.348555
C	-0.670701	-0.022932	-0.304463
C	-1.150740	0.862363	-1.268042
C	-1.053529	0.219082	1.013169
C	2.873143	0.118277	-0.192719
C	-1.957248	1.944071	-0.950113
C	-1.861096	1.287190	1.365434
C	-2.832912	-2.419081	0.414157
C	-2.303736	2.145428	0.374076
C	3.950418	0.949641	0.503980
C	-2.160004	-3.540053	2.011005
H	0.647483	-1.051462	-1.629827
H	-1.380942	-2.237084	-1.788848
H	-0.125730	-3.308913	-1.204737
H	0.825669	-1.894722	1.297863
H	1.847347	-2.393313	-0.031608
H	-0.719073	-0.439446	1.804556
H	-2.306588	2.613980	-1.723292
H	-2.136655	1.441903	2.399084
H	-3.407763	-1.827511	-0.280993
H	4.581043	1.483989	-0.207390
H	-2.129437	-4.060086	2.955699

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	1.733751
Cl2	C21	1.728400
F3	C17	1.354413
F4	C17	1.360817
F5	C22	1.351457
F6	C22	1.350968
O7	C13	1.433501
O7	C17	1.335792
N8	C12	1.442595
N8	N9	1.337235
N8	C20	1.333038
N9	C23	1.308135
N10	C23	1.345093
N10	C20	1.310949
C11	C12	1.537432
C11	H24	1.091048
C11	C13	1.524884
C11	C14	1.506364
C12	H26	1.089098
C12	H25	1.088737
C13	H28	1.091616
C13	H27	1.086850
C14	C16	1.393299
C14	C15	1.393797
C15	C18	1.386227
C16	C19	1.384597
C16	H29	1.082503
C17	C22	1.528750
C18	C21	1.383501
C18	H30	1.081028
C19	C21	1.383941
C19	H31	1.080880
C20	H32	1.078723
C22	H33	1.090533
C23	H34	1.078803

Solvation input


CPCM Dielectric	-0.03039985Eh
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	-2061.43042004	Eh
Nuclear Repulsion	2397.13750917	Eh
Electronic Energy	-4458.56792921	Eh
One Electron Energy	-7606.31189138	Eh
Two Electron Energy	3147.74396217	Eh
Potential Energy	-4117.30516454	Eh
Kinetic Energy	2055.87474450	Eh
Virial Ratio	2.00270234
Dispersion correction	-0.020209682	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-11.12063	11.62256	0.50193
y	-18.44235	17.96600	-0.47635
z	3.79789	-5.22161	-1.42372
μ [Debye]			4.02361

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2061.43042004	Eh
Final Single Point Energy	-2061.45062972
CPCM Dielectric	-0.03039985	Eh
Nuclear Repulsion	2397.13750917	Eh
Dispersion correction	-0.020209682	Eh

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