epoxiconazole_RS_CONF14_water

Title:	epoxiconazole_RS_CONF14_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/209698
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_CONF14_water
Cl	-0.894506	1.107549	3.091305
F	5.547790	-0.606594	0.067960
O	-0.425022	1.154078	-1.241382
N	-0.431749	-1.911907	-1.507379
N	-1.047779	-1.706527	-2.674591
N	0.599087	-3.214225	-2.908059
C	0.029275	0.168049	-0.335125
C	-0.598626	1.409627	0.138192
C	-0.750180	-1.127955	-0.338154
C	1.508013	0.001943	-0.234598
C	-1.992082	1.448149	0.650069
C	2.069282	-0.410147	0.970350
C	2.329381	0.195543	-1.338258
C	-2.236167	1.334962	2.014610
C	-3.080769	1.603116	-0.200742
C	3.434415	-0.617286	1.082797
C	3.698769	-0.008261	-1.243078
C	0.552112	-2.797043	-1.666672
C	-3.518388	1.379689	2.534321
C	-4.372111	1.648745	0.303035
C	4.224491	-0.409900	-0.031868
C	-4.590510	1.538910	1.668400
C	-0.400405	-2.513310	-3.473619
H	0.068497	2.168321	0.544952
H	-1.825326	-0.961417	-0.325635
H	-0.500551	-1.713397	0.546145
H	1.442075	-0.567593	1.839119
H	1.911425	0.507871	-2.286051
H	-2.917334	1.687884	-1.266563
H	3.873847	-0.930866	2.020182
H	4.342453	0.140984	-2.099571
H	1.189594	-3.118883	-0.858304
H	-3.680680	1.285792	3.599202
H	-5.207402	1.769674	-0.372952
H	-5.595369	1.572956	2.066543
H	-0.665798	-2.603416	-4.515209

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	1.735236
F2	C21	1.341557
O3	C7	1.414193
O3	C8	1.413743
N4	C9	1.443283
N4	N5	1.335686
N4	C18	1.332975
N5	C23	1.307072
N6	C23	1.345409
N6	C18	1.310454
C7	C9	1.512344
C7	C10	1.491430
C7	C8	1.469627
C8	C11	1.484999
C8	H24	1.089093
C9	H26	1.089514
C9	H25	1.088040
C10	C12	1.391668
C10	C13	1.389313
C11	C14	1.390813
C11	C15	1.390372
C12	C16	1.385330
C12	H27	1.083022
C13	C17	1.387739
C13	H28	1.081918
C14	C19	1.384265
C15	C20	1.386880
C15	H29	1.081606
C16	C21	1.381922
C16	H30	1.081722
C17	C21	1.380119
C17	H31	1.081750
C18	H32	1.078621
C19	C22	1.387305
C19	H33	1.081262
C20	C22	1.387077
C20	H34	1.081339
C22	H35	1.081397
C23	H36	1.078639

Solvation input


CPCM Dielectric	-0.03128500Eh
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	-1455.22297754	Eh
Nuclear Repulsion	2009.45183695	Eh
Electronic Energy	-3464.67481449	Eh
One Electron Energy	-5983.62704755	Eh
Two Electron Energy	2518.95223306	Eh
Potential Energy	-2905.79594637	Eh
Kinetic Energy	1450.57296884	Eh
Virial Ratio	2.00320564
Dispersion correction	-0.019811162	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-11.12507	9.87576	-1.24931
y	-1.17390	1.61308	0.43918
z	-5.20651	7.16415	1.95764
μ [Debye]			6.00747

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1455.22297754	Eh
Final Single Point Energy	-1455.2427887
CPCM Dielectric	-0.031285	Eh
Nuclear Repulsion	2009.45183695	Eh
Dispersion correction	-0.019811162	Eh

Report data

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