epoxiconazole_RS_CONF8_water

Title:	epoxiconazole_RS_CONF8_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/209691
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_CONF8_water
Cl	-1.185164	0.681131	2.879401
F	5.402608	-0.757627	0.334616
O	-0.330323	1.443695	-1.272386
N	-0.343566	-1.810169	-1.516090
N	0.051472	-3.027215	-1.136430
N	0.573986	-2.668200	-3.288443
C	-0.024184	0.350182	-0.424507
C	-0.601159	1.591144	0.107411
C	-0.914118	-0.864236	-0.584390
C	1.426864	0.069168	-0.225608
C	-2.024605	1.684704	0.521667
C	1.833840	-0.765250	0.812303
C	2.383633	0.615364	-1.072690
C	-2.397667	1.307059	1.806756
C	-3.007795	2.164627	-0.335698
C	3.175405	-1.047558	1.010228
C	3.731481	0.341188	-0.888476
C	-0.015716	-1.607661	-2.792332
C	-3.707255	1.402499	2.245061
C	-4.324317	2.269120	0.087714
C	4.101120	-0.486918	0.151085
C	-4.672592	1.890001	1.376105
C	0.586059	-3.501335	-2.231782
H	0.079123	2.260689	0.632517
H	-1.907914	-0.573927	-0.923905
H	-1.032872	-1.380337	0.366692
H	1.107132	-1.200542	1.486434
H	2.089027	1.262902	-1.887029
H	-2.739983	2.460705	-1.341234
H	3.493573	-1.692220	1.818581
H	4.477591	0.765973	-1.546650
H	-0.234736	-0.692792	-3.320089
H	-3.972602	1.097464	3.247934
H	-5.077462	2.647488	-0.589737
H	-5.697807	1.968731	1.711040
H	1.002839	-4.495374	-2.270079

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	1.735660
F2	C21	1.341953
O3	C7	1.417177
O3	C8	1.413836
N4	C9	1.445124
N4	N5	1.334690
N4	C18	1.333150
N5	C23	1.307811
N6	C23	1.345657
N6	C18	1.310961
C7	C9	1.514053
C7	C10	1.491332
C7	C8	1.468272
C8	C11	1.485449
C8	H24	1.089408
C9	H25	1.089578
C9	H26	1.088586
C10	C12	1.392531
C10	C13	1.389707
C11	C14	1.390412
C11	C15	1.389987
C12	C16	1.385160
C12	H27	1.082606
C13	C17	1.387733
C13	H28	1.081317
C14	C19	1.384283
C15	C20	1.386877
C15	H29	1.081891
C16	C21	1.381808
C16	H30	1.081783
C17	C21	1.379522
C17	H31	1.081811
C18	H32	1.078648
C19	C22	1.387306
C19	H33	1.081300
C20	C22	1.387436
C20	H34	1.081355
C22	H35	1.081409
C23	H36	1.078557

Solvation input


CPCM Dielectric	-0.02875890Eh
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	-1455.22177286	Eh
Nuclear Repulsion	2017.92536015	Eh
Electronic Energy	-3473.14713301	Eh
One Electron Energy	-6000.57815744	Eh
Two Electron Energy	2527.43102443	Eh
Potential Energy	-2905.78290230	Eh
Kinetic Energy	1450.56112944	Eh
Virial Ratio	2.00321299
Dispersion correction	-0.019977401	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-11.23193	9.15109	-2.08084
y	2.19210	-0.68628	1.50582
z	-6.58898	7.46473	0.87575
μ [Debye]			6.89775

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1455.22177286	Eh
Final Single Point Energy	-1455.24175026
CPCM Dielectric	-0.0287589	Eh
Nuclear Repulsion	2017.92536015	Eh
Dispersion correction	-0.019977401	Eh

Report data

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