tetraconazole_CONF116_water

Title:	tetraconazole_CONF116_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/433179
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_CONF116_water
Cl	-1.683315	0.776047	-3.102885
Cl	-3.028449	3.533494	1.271071
F	2.703492	-0.257913	1.579187
F	3.983205	-1.306040	0.196024
F	4.959717	1.090733	0.973683
F	3.160746	2.102735	0.259777
O	2.154751	-0.288231	-0.587780
N	-1.479574	-2.678579	-0.157069
N	-0.814121	-3.546104	0.612376
N	-2.672858	-2.841888	1.653143
C	0.004165	-1.019865	-1.276775
C	-0.949992	-2.214949	-1.417311
C	1.285170	-1.430200	-0.571690
C	-0.706152	0.150325	-0.642219
C	-1.520496	1.000024	-1.390384
C	-0.649238	0.390387	0.728466
C	3.152770	-0.237761	0.297751
C	-2.237361	2.040690	-0.820907
C	-1.350983	1.420873	1.330170
C	-2.571287	-2.259399	0.483075
C	-2.141312	2.240890	0.544587
C	3.963903	1.034500	0.060975
C	-1.570379	-3.612500	1.677632
H	0.281001	-0.757771	-2.300945
H	-1.791577	-1.942629	-2.051909
H	-0.445113	-3.049381	-1.901652
H	1.108703	-1.775994	0.447133
H	1.748253	-2.249958	-1.124078
H	-0.047022	-0.240373	1.367160
H	-2.857619	2.679427	-1.433928
H	-1.278604	1.574196	2.397456
H	-3.270317	-1.556962	0.056826
H	4.385094	1.072070	-0.943455
H	-1.316960	-4.252645	2.507863

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	1.734744
Cl2	C21	1.727894
F3	C17	1.358063
F4	C17	1.356905
F5	C22	1.351978
F6	C22	1.351188
O7	C13	1.435452
O7	C17	1.335198
N8	N9	1.336964
N8	C12	1.443475
N8	C20	1.333167
N9	C23	1.308092
N10	C23	1.345326
N10	C20	1.310980
C11	C14	1.508826
C11	H24	1.092820
C11	C13	1.518714
C11	C12	1.535706
C12	H25	1.088640
C12	H26	1.088929
C13	H27	1.090282
C13	H28	1.091596
C14	C16	1.392712
C14	C15	1.394595
C15	C18	1.386068
C16	H29	1.080950
C16	C19	1.384339
C17	C22	1.527301
C18	C21	1.383430
C18	H30	1.080972
C19	C21	1.383542
C19	H31	1.080669
C20	H32	1.078772
C22	H33	1.089813
C23	H34	1.078559

Solvation input


CPCM Dielectric	-0.03026946Eh
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	-2061.43283775	Eh
Nuclear Repulsion	2370.20311904	Eh
Electronic Energy	-4431.63595679	Eh
One Electron Energy	-7552.13157971	Eh
Two Electron Energy	3120.49562292	Eh
Potential Energy	-4117.30744835	Eh
Kinetic Energy	2055.87461060	Eh
Virial Ratio	2.00270358
Dispersion correction	-0.019628232	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-10.78822	10.83930	0.05108
y	-17.32220	16.88170	-0.44050
z	-3.09338	0.94402	-2.14936
μ [Debye]			5.57832

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2061.43283775	Eh
Final Single Point Energy	-2061.45246598
CPCM Dielectric	-0.03026946	Eh
Nuclear Repulsion	2370.20311904	Eh
Dispersion correction	-0.019628232	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License