epoxiconazole_RR_CONF6_water

Title:	epoxiconazole_RR_CONF6_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/209726
Program:	Orca 4.2.1 - RELEASE
Author:	Pla Terrada, Paula
Formula:	C17H13ClFN3O
Calculation type:	Single point
Method:

JOB |

Atomic coordinates [Å]

36
epoxiconazole_RR_CONF6_water
Cl	0.437185	-1.634584	2.340374
F	-4.560198	2.629069	0.205469
O	0.888497	-0.017112	-1.690818
N	3.052025	1.190944	-0.288701
N	3.718840	0.578334	0.695453
N	4.885381	0.491187	-1.221484
C	0.640206	0.711288	-0.507055
C	0.866167	-0.740183	-0.472145
C	1.718679	1.701925	-0.114176
C	-0.744961	1.235942	-0.332569
C	-0.277676	-1.662943	-0.261463
C	-1.246100	1.434691	0.950085
C	-1.547915	1.520822	-1.429721
C	-0.562358	-2.137790	1.013844
C	-1.104715	-2.056204	-1.306672
C	-2.535044	1.906581	1.141803
C	-2.839595	1.995585	-1.255562
C	3.752010	1.117130	-1.420983
C	-1.632747	-2.981077	1.258678
C	-2.180152	-2.901743	-1.080282
C	-3.308755	2.176743	0.029798
C	-2.444476	-3.363389	0.200786
C	4.806410	0.183858	0.086961
H	1.835130	-1.113189	-0.145104
H	1.597632	2.000093	0.925590
H	1.612157	2.600012	-0.723799
H	-0.639000	1.206061	1.817124
H	-1.176867	1.369329	-2.434284
H	-0.907262	-1.694835	-2.306636
H	-2.930748	2.052980	2.137873
H	-3.468360	2.217143	-2.107602
H	3.411543	1.546239	-2.349659
H	-1.835297	-3.330940	2.261603
H	-2.812451	-3.198062	-1.906129
H	-3.284120	-4.019887	0.384390
H	5.585057	-0.344415	0.614196

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	1.735507
F2	C21	1.342225
O3	C8	1.417214
O3	C7	1.411917
N4	C9	1.438531
N4	N5	1.337345
N4	C18	1.333225
N5	C23	1.307166
N6	C23	1.346371
N6	C18	1.310013
C7	C9	1.516186
C7	C10	1.491441
C7	C8	1.469369
C8	C11	1.484672
C8	H24	1.088567
C9	H26	1.090664
C9	H25	1.088425
C10	C12	1.391346
C10	C13	1.389113
C11	C14	1.390299
C11	C15	1.389644
C12	C16	1.385934
C12	H27	1.082866
C13	C17	1.387144
C13	H28	1.081561
C14	C19	1.384489
C15	C20	1.386634
C15	H29	1.081436
C16	C21	1.381366
C16	H30	1.081744
C17	C21	1.380246
C17	H31	1.081853
C18	H32	1.078189
C19	C22	1.387156
C19	H33	1.081337
C20	C22	1.387126
C20	H34	1.081494
C22	H35	1.081528
C23	H36	1.078583

Solvation input


CPCM Dielectric	-0.02937002Eh
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	-1455.22357254	Eh
Nuclear Repulsion	2039.29787480	Eh
Electronic Energy	-3494.52144734	Eh
One Electron Energy	-6043.54359931	Eh
Two Electron Energy	2549.02215197	Eh
Potential Energy	-2905.79096814	Eh
Kinetic Energy	1450.56739560	Eh
Virial Ratio	2.00320990
Dispersion correction	-0.020201690	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	0.90372	-2.46272	-1.55900
y	-0.90577	1.23724	0.33147
z	-7.03298	6.84739	-0.18558
μ [Debye]			4.07860

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1455.22357254	Eh
CPCM Dielectric	-0.02937002	Eh
Nuclear Repulsion	2039.2978748	Eh
Dispersion correction	-0.020201690	Eh

Report data

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