epoxiconazole_RS_CONF19_water

Title:	epoxiconazole_RS_CONF19_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/209696
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_CONF19_water
Cl	-0.799846	1.454069	2.951452
F	5.723447	-0.293626	0.202064
O	-0.333219	0.868205	-1.334883
N	-0.608013	-1.999067	-1.322069
N	0.414190	-2.756824	-1.725688
N	-1.183149	-2.680043	-3.302800
C	0.167497	0.063088	-0.286189
C	-0.508339	1.343971	-0.015307
C	-0.581707	-1.242187	-0.095500
C	1.652896	-0.011704	-0.174570
C	-1.902034	1.413018	0.490693
C	2.230251	-0.247347	1.069508
C	2.469993	0.129067	-1.288751
C	-2.146032	1.484460	1.858038
C	-2.992686	1.408313	-0.371963
C	3.605359	-0.343398	1.207417
C	3.849459	0.034640	-1.168686
C	-1.539056	-1.951436	-2.274035
C	-3.430967	1.555967	2.368043
C	-4.286655	1.478544	0.122237
C	4.390284	-0.200837	0.079015
C	-4.505084	1.553634	1.489871
C	0.018161	-3.142464	-2.910831
H	0.129220	2.185673	0.251476
H	-1.614856	-1.071317	0.203633
H	-0.116566	-1.845014	0.681950
H	1.607178	-0.351814	1.949266
H	2.041355	0.311646	-2.264791
H	-2.829514	1.354239	-1.440053
H	4.056137	-0.521740	2.174466
H	4.489384	0.139975	-2.034554
H	-2.457992	-1.396337	-2.168359
H	-3.593924	1.605730	3.435766
H	-5.123340	1.474280	-0.562757
H	-5.511900	1.606333	1.880945
H	0.621803	-3.796877	-3.519637

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	1.734559
F2	C21	1.342041
O3	C7	1.413750
O3	C8	1.413613
N4	C9	1.441538
N4	N5	1.334917
N4	C18	1.332422
N5	C23	1.307716
N6	C23	1.345592
N6	C18	1.309922
C7	C9	1.517040
C7	C10	1.491463
C7	C8	1.473361
C8	C11	1.484314
C8	H24	1.089090
C9	H25	1.089070
C9	H26	1.088203
C10	C12	1.391617
C10	C13	1.388835
C11	C14	1.390781
C11	C15	1.390582
C12	C16	1.385340
C12	H27	1.083101
C13	C17	1.387897
C13	H28	1.081536
C14	C19	1.384296
C15	C20	1.386911
C15	H29	1.081834
C16	C21	1.381927
C16	H30	1.081753
C17	C21	1.380108
C17	H31	1.081816
C18	H32	1.078770
C19	C22	1.387414
C19	H33	1.081233
C20	C22	1.387001
C20	H34	1.081331
C22	H35	1.081385
C23	H36	1.078557

Solvation input


CPCM Dielectric	-0.03023041Eh
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	-1455.22136392	Eh
Nuclear Repulsion	2006.85567939	Eh
Electronic Energy	-3462.07704331	Eh
One Electron Energy	-5978.42228806	Eh
Two Electron Energy	2516.34524475	Eh
Potential Energy	-2905.79215064	Eh
Kinetic Energy	1450.57078672	Eh
Virial Ratio	2.00320603
Dispersion correction	-0.019662914	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-12.19007	10.32722	-1.86285
y	-1.85337	2.81549	0.96212
z	-5.46627	7.08451	1.61823
μ [Debye]			6.73195

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1455.22136392	Eh
Final Single Point Energy	-1455.24102683
CPCM Dielectric	-0.03023041	Eh
Nuclear Repulsion	2006.85567939	Eh
Dispersion correction	-0.019662914	Eh

Report data

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