epoxiconazole_RS_CONF14_gas

Title:	epoxiconazole_RS_CONF14_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/209718
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_RS_CONF14_gas
Cl	-0.962431	0.928355	3.148556
F	5.497497	-0.677358	-0.111819
O	-0.455065	1.263592	-1.180344
N	-0.361323	-1.901459	-1.505103
N	-0.699273	-1.612647	-2.764660
N	0.720853	-3.348474	-2.711438
C	-0.009522	0.216113	-0.349831
C	-0.620038	1.430396	0.206882
C	-0.802812	-1.073265	-0.414430
C	1.467166	0.024585	-0.278656
C	-2.015105	1.457290	0.718849
C	2.070358	-0.324239	0.923841
C	2.244786	0.130937	-1.425395
C	-2.279014	1.259658	2.069189
C	-3.088637	1.697272	-0.131619
C	3.434004	-0.562759	0.989990
C	3.608937	-0.106095	-1.375716
C	0.497719	-2.931265	-1.492609
C	-3.567455	1.303636	2.573779
C	-4.384051	1.743909	0.357970
C	4.181884	-0.449856	-0.166542
C	-4.623010	1.549628	1.709836
C	-0.032274	-2.508009	-3.451560
H	0.057423	2.148283	0.669809
H	-1.868432	-0.881333	-0.530843
H	-0.661223	-1.629027	0.513939
H	1.473378	-0.398032	1.824915
H	1.782585	0.396944	-2.366854
H	-2.898006	1.844285	-1.186226
H	3.911972	-0.825406	1.923940
H	4.220365	-0.029146	-2.264420
H	0.925176	-3.332775	-0.586392
H	-3.741478	1.143601	3.628746
H	-5.206946	1.932988	-0.317779
H	-5.631891	1.585892	2.097944
H	-0.096271	-2.561099	-4.527138

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	1.734412
F2	C21	1.336259
O3	C7	1.409068
O3	C8	1.406924
N4	C9	1.438883
N4	C18	1.341123
N4	N5	1.335704
N5	C23	1.310875
N6	C23	1.349579
N6	C18	1.307439
C7	C9	1.515248
C7	C10	1.490757
C7	C8	1.468721
C8	C11	1.486286
C8	H24	1.090237
C9	H26	1.091232
C9	H25	1.089007
C10	C12	1.389791
C10	C13	1.389609
C11	C15	1.390452
C11	C14	1.390009
C12	C16	1.385929
C12	H27	1.083404
C13	C17	1.385482
C13	H28	1.082005
C14	C19	1.384422
C15	C20	1.385630
C15	H29	1.081734
C16	C21	1.381896
C16	H30	1.081526
C17	C21	1.381500
C17	H31	1.081462
C18	H32	1.079425
C19	C22	1.386040
C19	H33	1.081134
C20	C22	1.386502
C20	H34	1.081454
C22	H35	1.081565
C23	H36	1.078787

Total SCF energy

	Value	Units
Total Energy	-1455.20379803	Eh
Nuclear Repulsion	2011.31018542	Eh
Electronic Energy	-3466.51398345	Eh
One Electron Energy	-5987.05013603	Eh
Two Electron Energy	2520.53615258	Eh
Potential Energy	-2905.75125653	Eh
Kinetic Energy	1450.54745851	Eh
Virial Ratio	2.00321006
Dispersion correction	-0.019960128	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-11.16950	10.04426	-1.12524
y	-0.53616	1.04244	0.50628
z	-5.14711	6.38356	1.23645
μ [Debye]			4.44000

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1455.20379803	Eh
Final Single Point Energy	-1455.22375816
Nuclear Repulsion	2011.31018542	Eh
Dispersion correction	-0.019960128	Eh

Report data

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