epoxiconazole_RR_CONF3_water

Title:	epoxiconazole_RR_CONF3_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/209729
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_RR_CONF3_water
Cl	1.346008	-2.184076	1.187562
F	-3.384505	3.126777	1.485955
O	0.021315	-0.355151	-2.581106
N	2.546649	1.267724	-0.490054
N	3.354753	0.297450	-0.054422
N	3.241749	1.959580	1.448275
C	0.481905	0.355643	-1.447767
C	0.489248	-1.113076	-1.480230
C	1.775941	1.110067	-1.697066
C	-0.558727	1.078573	-0.662351
C	-0.527792	-1.900443	-0.736353
C	-0.529753	1.067094	0.728434
C	-1.556592	1.793212	-1.315637
C	-0.224312	-2.455014	0.502907
C	-1.804349	-2.106024	-1.248040
C	-1.479787	1.759941	1.463390
C	-2.516399	2.489005	-0.596625
C	2.481098	2.241980	0.419090
C	-1.149395	-3.195114	1.219878
C	-2.741681	-2.847265	-0.544940
C	-2.457196	2.458389	0.782957
C	-2.414762	-3.392632	0.687802
C	3.744294	0.757620	1.104427
H	1.443415	-1.610826	-1.645332
H	1.559508	2.098839	-2.100770
H	2.388332	0.582076	-2.426075
H	0.226817	0.501418	1.257133
H	-1.597704	1.810825	-2.396857
H	-2.067838	-1.681925	-2.207090
H	-1.462547	1.747815	2.544874
H	-3.296920	3.041816	-1.102055
H	1.892819	3.135289	0.282234
H	-0.887215	-3.609714	2.183610
H	-3.728149	-2.998000	-0.961854
H	-3.141390	-3.971079	1.241942
H	4.434878	0.209230	1.725449

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	1.734377
F2	C21	1.341958
O3	C8	1.416100
O3	C7	1.414860
N4	C9	1.440737
N4	N5	1.335754
N4	C18	1.334172
N5	C23	1.306304
N6	C23	1.347401
N6	C18	1.310558
C7	C9	1.518498
C7	C10	1.490779
C7	C8	1.469096
C8	C11	1.485823
C8	H24	1.088783
C9	H25	1.089720
C9	H26	1.088692
C10	C12	1.391134
C10	C13	1.390405
C11	C14	1.391192
C11	C15	1.390570
C12	C16	1.386637
C12	H27	1.082548
C13	C17	1.386483
C13	H28	1.082145
C14	C19	1.384765
C15	C20	1.386499
C15	H29	1.081232
C16	C21	1.380633
C16	H30	1.081689
C17	C21	1.381191
C17	H31	1.081791
C18	H32	1.078333
C19	C22	1.386821
C19	H33	1.081393
C20	C22	1.387067
C20	H34	1.081507
C22	H35	1.081508
C23	H36	1.078567

Solvation input


CPCM Dielectric	-0.02905436Eh
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	-1455.22195152	Eh
Nuclear Repulsion	2078.98050864	Eh
Electronic Energy	-3534.20246016	Eh
One Electron Energy	-6123.12954386	Eh
Two Electron Energy	2588.92708370	Eh
Potential Energy	-2905.78830714	Eh
Kinetic Energy	1450.56635562	Eh
Virial Ratio	2.00320950
Dispersion correction	-0.021695179	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-2.58220	1.50772	-1.07449
y	-0.71343	0.63900	-0.07443
z	-6.51244	5.47020	-1.04224
μ [Debye]			3.80958

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1455.22195152	Eh
Final Single Point Energy	-1455.2436467
CPCM Dielectric	-0.02905436	Eh
Nuclear Repulsion	2078.98050864	Eh
Dispersion correction	-0.021695179	Eh

Report data

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