tetraconazole_CONF12_water

Title:	tetraconazole_CONF12_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/433178
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_CONF12_water
Cl	-1.058114	0.830169	-2.859161
Cl	-3.275257	3.372902	1.284536
F	4.185561	-1.250357	0.219311
F	3.264758	-0.292052	-1.480990
F	4.027795	1.144165	1.627185
F	3.178933	2.087911	-0.150720
O	2.141786	-0.386965	0.452367
N	-1.569440	-2.682137	-0.075171
N	-1.129844	-3.435684	0.937611
N	-3.224968	-2.735851	1.333673
C	0.198034	-1.090571	-0.815669
C	-0.711758	-2.280110	-1.163383
C	1.328584	-1.519880	0.108770
C	-0.624899	0.057274	-0.287730
C	-1.257381	0.959725	-1.140868
C	-0.862477	0.216036	1.075841
C	3.333790	-0.248329	-0.124882
C	-2.071014	1.981506	-0.675960
C	-1.671481	1.222149	1.574231
C	-2.807494	-2.262045	0.184973
C	-2.268351	2.101518	0.687759
C	3.970433	1.080384	0.278241
C	-2.155472	-3.437590	1.750070
H	0.652244	-0.799440	-1.764646
H	-1.353379	-2.014402	-2.001767
H	-0.118495	-3.138524	-1.475748
H	0.971815	-1.930552	1.051152
H	1.909727	-2.306302	-0.376214
H	-0.413251	-0.463357	1.788098
H	-2.540927	2.666601	-1.367573
H	-1.829940	1.312472	2.639546
H	-3.368877	-1.636567	-0.491484
H	4.972119	1.197593	-0.136472
H	-2.134721	-3.982717	2.680605

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	1.734654
Cl2	C21	1.728126
F3	C17	1.359427
F4	C17	1.358568
F5	C22	1.351669
F6	C22	1.351144
O7	C17	1.331657
O7	C13	1.436263
N8	C12	1.442723
N8	N9	1.336714
N8	C20	1.333015
N9	C23	1.308436
N10	C23	1.345231
N10	C20	1.310835
C11	C12	1.537410
C11	C13	1.522182
C11	H24	1.091614
C11	C14	1.507808
C12	H26	1.089223
C12	H25	1.088653
C13	H27	1.088127
C13	H28	1.091511
C14	C16	1.393189
C14	C15	1.393663
C15	C18	1.386425
C16	C19	1.383887
C16	H29	1.081984
C17	C22	1.527515
C18	C21	1.383139
C18	H30	1.080973
C19	C21	1.383971
C19	H31	1.080816
C20	H32	1.078873
C22	H33	1.090458
C23	H34	1.078652

Solvation input


CPCM Dielectric	-0.03036232Eh
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	-2061.43141615	Eh
Nuclear Repulsion	2380.68520084	Eh
Electronic Energy	-4442.11661698	Eh
One Electron Energy	-7573.44593246	Eh
Two Electron Energy	3131.32931548	Eh
Potential Energy	-4117.31164895	Eh
Kinetic Energy	2055.88023281	Eh
Virial Ratio	2.00270015
Dispersion correction	-0.019826017	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-10.87676	11.60904	0.73227
y	-17.68182	17.09772	-0.58410
z	2.39994	-3.72407	-1.32413
μ [Debye]			4.12267

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2061.43141615	Eh
Final Single Point Energy	-2061.45124216
CPCM Dielectric	-0.03036232	Eh
Nuclear Repulsion	2380.68520084	Eh
Dispersion correction	-0.019826017	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License