epoxiconazole_RS_CONF7_water

Title:	epoxiconazole_RS_CONF7_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/209692
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_CONF7_water
Cl	-1.496465	-0.084025	2.364058
F	5.604034	-0.833866	0.507821
O	0.233818	2.199868	-0.970712
N	-0.490783	-1.395175	-1.351355
N	0.445323	-2.341531	-1.461964
N	-1.325337	-3.117533	-0.321861
C	0.422451	0.808812	-0.780604
C	-0.347314	1.615325	0.179437
C	-0.280122	-0.046117	-1.818251
C	1.806323	0.386150	-0.421078
C	-1.829493	1.580904	0.258642
C	2.887600	0.823317	-1.177804
C	2.024656	-0.474685	0.647652
C	-2.459879	0.833791	1.249897
C	-2.629156	2.287695	-0.633309
C	4.176482	0.415052	-0.870139
C	3.306204	-0.893918	0.969616
C	-1.531626	-1.870900	-0.664968
C	-3.838930	0.774296	1.356103
C	-4.012052	2.239101	-0.540847
C	4.359121	-0.437462	0.201375
C	-4.616533	1.483272	0.452301
C	-0.100600	-3.347972	-0.831597
H	0.156907	1.871041	1.110230
H	0.316566	-0.088534	-2.728886
H	-1.247487	0.377309	-2.085116
H	2.736093	1.490479	-2.016734
H	1.191294	-0.825204	1.243650
H	-2.165645	2.881181	-1.409723
H	5.021803	0.757288	-1.452024
H	3.480501	-1.560650	1.803369
H	-2.423861	-1.295441	-0.476022
H	-4.301760	0.177986	2.130278
H	-4.615704	2.793540	-1.246031
H	-5.694232	1.439553	0.529218
H	0.403477	-4.297359	-0.743812

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	1.735485
F2	C21	1.341959
O3	C7	1.416602
O3	C8	1.415008
N4	C9	1.443027
N4	N5	1.335709
N4	C18	1.334465
N5	C23	1.307026
N6	C23	1.346445
N6	C18	1.309340
C7	C9	1.516978
C7	C10	1.490974
C7	C8	1.471285
C8	C11	1.484693
C8	H24	1.089039
C9	H25	1.089537
C9	H26	1.089175
C10	C12	1.390291
C10	C13	1.389565
C11	C14	1.392175
C11	C15	1.390896
C12	C16	1.386562
C12	H27	1.082526
C13	C17	1.386284
C13	H28	1.082852
C14	C19	1.384414
C15	C20	1.386835
C15	H29	1.081613
C16	C21	1.381405
C16	H30	1.081796
C17	C21	1.381007
C17	H31	1.081691
C18	H32	1.078396
C19	C22	1.387145
C19	H33	1.081270
C20	C22	1.386729
C20	H34	1.081241
C22	H35	1.081325
C23	H36	1.078488

Solvation input


CPCM Dielectric	-0.02954492Eh
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	-1455.22104077	Eh
Nuclear Repulsion	2055.57255049	Eh
Electronic Energy	-3510.79359126	Eh
One Electron Energy	-6075.99958330	Eh
Two Electron Energy	2565.20599204	Eh
Potential Energy	-2905.78476923	Eh
Kinetic Energy	1450.56372846	Eh
Virial Ratio	2.00321069
Dispersion correction	-0.021509442	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-9.85116	8.19397	-1.65719
y	4.42245	-2.96174	1.46071
z	-8.67211	8.08528	-0.58683
μ [Debye]			5.80974

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1455.22104077	Eh
Final Single Point Energy	-1455.24255021
CPCM Dielectric	-0.02954492	Eh
Nuclear Repulsion	2055.57255049	Eh
Dispersion correction	-0.021509442	Eh

Report data

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