tetraconazole_CONF289_water

Title:	tetraconazole_CONF289_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/205950
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_CONF289_water
Cl	-1.901861	-0.609638	-2.165897
Cl	-4.717665	3.260094	0.198396
F	3.746461	0.897802	-1.250548
F	4.076871	1.197665	0.859331
F	4.885961	-1.401537	1.136553
F	5.998165	-0.282154	-0.372950
O	2.552993	-0.300056	0.208269
N	-1.061509	-2.292438	0.783702
N	-2.313893	-2.040062	1.171223
N	-2.259440	-3.816160	-0.200666
C	0.175914	-0.266197	0.114909
C	0.041543	-1.421423	1.114407
C	1.421006	0.563826	0.399425
C	-1.053630	0.606603	0.117888
C	-2.033313	0.532034	-0.869378
C	-1.274013	1.513166	1.152648
C	3.738937	0.255641	-0.054364
C	-3.160232	1.339587	-0.858044
C	-2.389321	2.331162	1.197162
C	-1.049463	-3.339925	-0.040393
C	-3.322312	2.240235	0.178861
C	4.800853	-0.841972	-0.090984
C	-2.988513	-2.977272	0.557878
H	0.306128	-0.697771	-0.879527
H	0.944410	-2.029741	1.116240
H	-0.107159	-1.050177	2.127851
H	1.453284	1.413130	-0.284936
H	1.434638	0.941299	1.423173
H	-0.559736	1.591608	1.962144
H	-3.899055	1.260768	-1.643074
H	-2.522641	3.025091	2.014846
H	-0.144035	-3.722097	-0.485376
H	4.571093	-1.609947	-0.829541
H	-4.057240	-3.066871	0.673649

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	1.732529
Cl2	C21	1.728440
F3	C17	1.357676
F4	C17	1.355156
F5	C22	1.351741
F6	C22	1.351465
O7	C13	1.436742
O7	C17	1.335754
N8	C12	1.443869
N8	N9	1.335040
N8	C20	1.332857
N9	C23	1.307542
N10	C23	1.345611
N10	C20	1.310165
C11	C12	1.533492
C11	C13	1.523201
C11	C14	1.507835
C11	H24	1.091840
C12	H26	1.089497
C12	H25	1.088679
C13	H28	1.091207
C13	H27	1.091196
C14	C16	1.393253
C14	C15	1.392851
C15	C18	1.386440
C16	C19	1.383839
C16	H29	1.082418
C17	C22	1.527665
C18	C21	1.382971
C18	H30	1.080900
C19	C21	1.384080
C19	H31	1.080703
C20	H32	1.078826
C22	H33	1.089973
C23	H34	1.078707

Solvation input


CPCM Dielectric	-0.03459998Eh
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	-2061.43246839	Eh
Nuclear Repulsion	2308.71408190	Eh
Electronic Energy	-4370.14655029	Eh
One Electron Energy	-7428.90726832	Eh
Two Electron Energy	3058.76071803	Eh
Potential Energy	-4117.31232246	Eh
Kinetic Energy	2055.87985407	Eh
Virial Ratio	2.00270085
Dispersion correction	-0.018586925	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-10.80757	11.78352	0.97594
y	-7.53274	7.89317	0.36043
z	7.12386	-6.75726	0.36660
μ [Debye]			2.80379

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2061.43246839	Eh
Final Single Point Energy	-2061.45105531
CPCM Dielectric	-0.03459998	Eh
Nuclear Repulsion	2308.7140819	Eh
Dispersion correction	-0.018586925	Eh

Report data

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