epoxiconazole_RR_CONF6_gas

Title:	epoxiconazole_RR_CONF6_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/209744
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_CONF6_gas
Cl	0.480116	-1.628292	2.302682
F	-4.532935	2.774239	0.242605
O	0.827066	-0.003716	-1.731782
N	3.022427	1.166021	-0.311146
N	3.661734	0.613617	0.726354
N	4.895773	0.440657	-1.138378
C	0.602049	0.717228	-0.542586
C	0.837240	-0.731192	-0.518271
C	1.697242	1.700075	-0.170552
C	-0.773987	1.254615	-0.342466
C	-0.286566	-1.671480	-0.282778
C	-1.268663	1.433048	0.945068
C	-1.570527	1.595187	-1.427927
C	-0.527649	-2.158212	0.996579
C	-1.119299	-2.088143	-1.312909
C	-2.538211	1.946450	1.151679
C	-2.842687	2.111697	-1.237858
C	3.770466	1.044484	-1.418028
C	-1.562154	-3.040542	1.255359
C	-2.158838	-2.971328	-1.069951
C	-3.305900	2.280315	0.052084
C	-2.378957	-3.448503	0.212771
C	4.779396	0.196532	0.184120
H	1.816814	-1.090206	-0.206358
H	1.575992	2.023014	0.862499
H	1.602049	2.586350	-0.802587
H	-0.668920	1.146500	1.800341
H	-1.202777	1.447054	-2.434481
H	-0.947067	-1.712084	-2.312003
H	-2.931868	2.077513	2.150398
H	-3.468729	2.375946	-2.079334
H	3.457303	1.405845	-2.384930
H	-1.727327	-3.399461	2.261653
H	-2.797199	-3.287332	-1.883707
H	-3.189309	-4.137495	0.408723
H	5.541974	-0.298808	0.764298

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	1.732718
F2	C21	1.336366
O3	C8	1.414897
O3	C7	1.408751
N4	C9	1.435652
N4	C18	1.341462
N4	N5	1.338010
N5	C23	1.310399
N6	C23	1.349867
N6	C18	1.307336
C7	C9	1.517842
C7	C10	1.490741
C7	C8	1.467592
C8	C11	1.484095
C8	H24	1.088920
C9	H26	1.092709
C9	H25	1.089121
C10	C12	1.390786
C10	C13	1.388773
C11	C14	1.389886
C11	C15	1.388604
C12	C16	1.384927
C12	H27	1.083187
C13	C17	1.386110
C13	H28	1.081820
C14	C19	1.384079
C15	C20	1.385527
C15	H29	1.081329
C16	C21	1.381999
C16	H30	1.081473
C17	C21	1.380923
C17	H31	1.081590
C18	H32	1.078681
C19	C22	1.385853
C19	H33	1.081079
C20	C22	1.386190
C20	H34	1.081463
C22	H35	1.081563
C23	H36	1.078654

Total SCF energy

	Value	Units
Total Energy	-1455.20638133	Eh
Nuclear Repulsion	2035.52790876	Eh
Electronic Energy	-3490.73429009	Eh
One Electron Energy	-6035.64859309	Eh
Two Electron Energy	2544.91430300	Eh
Potential Energy	-2905.75229529	Eh
Kinetic Energy	1450.54591396	Eh
Virial Ratio	2.00321291
Dispersion correction	-0.020057685	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	0.88879	-2.06520	-1.17642
y	-1.27828	1.35202	0.07374
z	-7.02791	6.89235	-0.13557
μ [Debye]			3.01584

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1455.20638133	Eh
Final Single Point Energy	-1455.22643901
Nuclear Repulsion	2035.52790876	Eh
Dispersion correction	-0.020057685	Eh

Report data

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