epoxiconazole_RS_CONF15_gas

Title:	epoxiconazole_RS_CONF15_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/438000
Program:	Orca 4.2.1 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C17H13ClFN3O
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

36
epoxiconazole_RS_CONF15_gas
Cl	-0.771808	1.481276	2.995910
F	5.541776	-0.626455	-0.257375
O	-0.517250	0.949947	-1.336583
N	-0.416192	-2.178788	-1.148464
N	-0.987938	-2.139694	-2.354840
N	0.584113	-3.738113	-2.283156
C	0.003705	0.086844	-0.352353
C	-0.614189	1.372019	0.002239
C	-0.751543	-1.209061	-0.139082
C	1.487498	-0.055761	-0.329846
C	-1.979259	1.466434	0.581451
C	2.211552	-0.087956	-1.515038
C	2.153130	-0.219509	0.879706
C	-2.159034	1.546847	1.957554
C	-3.107074	1.494907	-0.231257
C	3.583907	-0.280739	-1.497359
C	3.524885	-0.412392	0.913965
C	0.529021	-3.130583	-1.126863
C	-3.417782	1.661178	2.522107
C	-4.373909	1.607643	0.319071
C	4.218723	-0.441255	-0.281193
C	-4.528912	1.692955	1.694145
C	-0.361446	-3.093539	-2.998990
H	0.065111	2.177556	0.281463
H	-1.828960	-1.053234	-0.158190
H	-0.489962	-1.623113	0.836007
H	1.702013	0.035451	-2.461419
H	1.598291	-0.183333	1.809751
H	-2.982326	1.422216	-1.303301
H	4.153814	-0.310947	-2.416005
H	4.050466	-0.531561	1.851700
H	1.138360	-3.337134	-0.260162
H	-3.525932	1.719919	3.596217
H	-5.240157	1.628882	-0.327978
H	-5.515032	1.784204	2.128935
H	-0.599749	-3.339440	-4.021932

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	1.734035
F2	C21	1.336165
O3	C8	1.407120
O3	C7	1.408918
N4	C18	1.341569
N4	N5	1.335577
N4	C9	1.439334
N5	C23	1.310436
N6	C23	1.349806
N6	C18	1.307341
C7	C10	1.490800
C7	C8	1.469423
C7	C9	1.515010
C8	C11	1.485872
C8	H24	1.090094
C9	H25	1.088795
C9	H26	1.091175
C10	C13	1.390286
C10	C12	1.389234
C11	C14	1.390124
C11	C15	1.390421
C12	C16	1.385942
C12	H27	1.081895
C13	H28	1.083577
C13	C17	1.385673
C14	C19	1.384283
C15	C20	1.385800
C15	H29	1.081723
C16	H30	1.081488
C16	C21	1.381237
C17	H31	1.081565
C17	C21	1.382262
C18	H32	1.079411
C19	H33	1.081138
C19	C22	1.386052
C20	C22	1.386410
C20	H34	1.081438
C22	H35	1.081574
C23	H36	1.078733

Total SCF energy

	Value	Units
Total Energy	-1455.20401306	Eh
Nuclear Repulsion	2008.52394513	Eh
Electronic Energy	-3463.72795820	Eh
One Electron Energy	-5981.45132460	Eh
Two Electron Energy	2517.72336641	Eh
Potential Energy	-2905.75170280	Eh
Kinetic Energy	1450.54768974	Eh
Virial Ratio	2.00321004
Dispersion correction	-0.019841308	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-11.35288	10.38291	-0.96998
y	-1.90225	2.59744	0.69519
z	-4.34908	5.56361	1.21453
μ [Debye]			4.32795

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1455.20401306	Eh
Final Single Point Energy	-1455.22385437
Nuclear Repulsion	2008.52394513	Eh
Dispersion correction	-0.019841308	Eh

Report data

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