tetraconazole_CONF167_gas

Title:	tetraconazole_CONF167_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/206326
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_CONF167_gas
Cl	-1.417602	1.061179	-3.153440
Cl	-5.126002	2.946017	0.196279
F	3.872026	0.990162	1.042076
F	3.058425	-0.678629	2.142080
F	4.870336	-0.748295	-0.856787
F	4.017355	-2.425743	0.255938
O	2.334046	-0.296366	0.062837
N	-0.485652	-2.124393	0.204473
N	-1.760750	-2.158553	0.601943
N	-0.470117	-3.328603	2.014426
C	0.133812	0.122251	-0.686458
C	-0.076528	-1.378372	-0.956739
C	1.129836	0.375513	0.435586
C	-1.172359	0.840663	-0.453744
C	-1.945314	1.299613	-1.519739
C	-1.689082	1.046245	0.822222
C	3.379580	-0.261836	0.892829
C	-3.156304	1.946159	-1.335295
C	-2.893348	1.690876	1.039586
C	0.273050	-2.828075	1.061144
C	-3.621756	2.140818	-0.047171
C	4.494211	-1.166804	0.364583
C	-1.704358	-2.891661	1.687510
H	0.582712	0.522663	-1.599366
H	-0.832079	-1.509946	-1.729625
H	0.848074	-1.818763	-1.327614
H	1.300548	1.449955	0.541321
H	0.773827	-0.011814	1.392611
H	-1.150244	0.686094	1.687412
H	-3.726741	2.289789	-2.186200
H	-3.264069	1.831921	2.044718
H	1.339161	-2.949852	0.942222
H	5.358851	-1.165963	1.034035
H	-2.587560	-3.124636	2.261612

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	1.733294
Cl2	C21	1.723476
F3	C17	1.353616
F4	C17	1.355539
F5	C22	1.344754
F6	C22	1.350601
O7	C13	1.428455
O7	C17	1.335373
N8	C12	1.439564
N8	C20	1.343385
N8	N9	1.336048
N9	C23	1.311138
N10	C23	1.349497
N10	C20	1.308271
C11	C12	1.539209
C11	C13	1.521574
C11	C14	1.508759
C11	H24	1.093271
C12	H26	1.089211
C12	H25	1.088817
C13	H27	1.093045
C13	H28	1.092090
C14	C15	1.394432
C14	C16	1.391889
C15	C18	1.385113
C16	C19	1.383132
C16	H29	1.081022
C17	C22	1.529841
C18	C21	1.383402
C18	H30	1.080518
C19	C21	1.383498
C19	H31	1.080564
C20	H32	1.079613
C22	H33	1.093512
C23	H34	1.078849

Total SCF energy

	Value	Units
Total Energy	-2061.41591127	Eh
Nuclear Repulsion	2336.22788192	Eh
Electronic Energy	-4397.64379319	Eh
One Electron Energy	-7484.09155624	Eh
Two Electron Energy	3086.44776305	Eh
Potential Energy	-4117.26320037	Eh
Kinetic Energy	2055.84728910	Eh
Virial Ratio	2.00270868
Dispersion correction	-0.019361399	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-6.95892	7.61503	0.65610
y	-6.16504	6.75261	0.58758
z	4.42663	-4.58594	-0.15931
μ [Debye]			2.27501

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2061.41591127	Eh
Final Single Point Energy	-2061.43527267
Nuclear Repulsion	2336.22788192	Eh
Dispersion correction	-0.019361399	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License