epoxiconazole_RR_CONF5_gas

Title:	epoxiconazole_RR_CONF5_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/209745
Program:	Orca 4.2.1 - RELEASE
Author:	Pla Terrada, Paula
Formula:	C17H13ClFN3O
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

36
epoxiconazole_RR_CONF5_gas
Cl	1.384555	-2.459100	1.096966
F	-3.225189	3.110265	1.568244
O	-0.012246	-0.466199	-2.574981
N	2.492783	1.346116	-0.561525
N	2.395720	2.587725	-0.079215
N	3.638209	1.313658	1.284821
C	0.486846	0.236518	-1.456869
C	0.450166	-1.234852	-1.488186
C	1.793814	0.949593	-1.754865
C	-0.511714	0.988930	-0.647035
C	-0.565595	-1.995674	-0.718885
C	-1.551393	1.665896	-1.270991
C	-0.404450	1.035855	0.738182
C	-0.230206	-2.611524	0.480946
C	-1.874402	-2.113165	-1.171136
C	-2.473505	2.386766	-0.529075
C	-1.317161	1.752104	1.493674
C	3.235487	0.596959	0.268184
C	-1.157732	-3.327897	1.217359
C	-2.814408	-2.826594	-0.446366
C	-2.338234	2.419292	0.844935
C	-2.456357	-3.435171	0.746564
C	3.097923	2.523801	1.025009
H	1.386507	-1.763502	-1.671026
H	1.598125	1.854359	-2.330270
H	2.439698	0.305673	-2.355642
H	-1.653459	1.626542	-2.347743
H	0.388175	0.497417	1.243127
H	-2.152568	-1.634496	-2.099640
H	-3.286464	2.914503	-1.009006
H	-1.240669	1.788899	2.571706
H	3.455356	-0.444322	0.089330
H	-0.866400	-3.790742	2.149986
H	-3.828261	-2.906212	-0.814025
H	-3.186172	-3.992382	1.318088
H	3.228932	3.381920	1.665320

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	C14	1.734983
F2	C21	1.336903
O3	C7	1.411764
O3	C8	1.409176
N4	C9	1.438697
N4	C18	1.342111
N4	N5	1.335529
N5	C23	1.310147
N6	C23	1.350503
N6	C18	1.307438
C7	C9	1.518369
C7	C10	1.489657
C7	C8	1.472160
C8	C11	1.484064
C8	H24	1.090704
C9	H26	1.092123
C9	H25	1.089948
C10	C13	1.390156
C10	C12	1.388718
C11	C14	1.389731
C11	C15	1.389716
C12	C16	1.385779
C12	H27	1.082294
C13	C17	1.384493
C13	H28	1.083116
C14	C19	1.384124
C15	C20	1.384877
C15	H29	1.081027
C16	C21	1.381036
C16	H30	1.081546
C17	C21	1.381518
C17	H31	1.081369
C18	H32	1.079165
C19	C22	1.385490
C19	H33	1.081154
C20	C22	1.386235
C20	H34	1.081393
C22	H35	1.081552
C23	H36	1.078670

Total SCF energy

	Value	Units
Total Energy	-1455.20367103	Eh
Nuclear Repulsion	2069.03223682	Eh
Electronic Energy	-3524.23590784	Eh
One Electron Energy	-6102.61087811	Eh
Two Electron Energy	2578.37497026	Eh
Potential Energy	-2905.74566038	Eh
Kinetic Energy	1450.54198935	Eh
Virial Ratio	2.00321375
Dispersion correction	-0.021462594	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-2.29984	1.68774	-0.61209
y	-1.58378	0.60047	-0.98331
z	-6.35310	5.66856	-0.68454
μ [Debye]			3.41979

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1455.20367103	Eh
Final Single Point Energy	-1455.22513362
Nuclear Repulsion	2069.03223682	Eh
Dispersion correction	-0.021462594	Eh

Report data

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