diniconazole_E_CONF9_water

Title:	diniconazole_E_CONF9_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/438172
Program:	Orca 4.2.1 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C15H17Cl2N3O
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

38
diniconazole_E_CONF9_water
Cl	1.353261	-1.753923	2.351789
Cl	5.526506	0.426608	-0.204636
O	-1.758840	1.671364	1.316710
N	-2.597807	-0.838671	-0.037165
N	-3.537029	-0.472782	0.846380
N	-4.332102	-2.052156	-0.526891
C	-1.902309	2.052632	-1.119936
C	-1.265555	1.264768	0.056825
C	-1.573451	3.532982	-0.901975
C	-3.422709	1.912142	-1.226216
C	-1.269765	1.604653	-2.435804
C	-1.310848	-0.244728	-0.047116
C	-0.266482	-1.071621	-0.065936
C	1.148900	-0.672967	-0.113331
C	-3.092427	-1.777722	-0.850283
C	1.995923	-0.965283	0.955227
C	1.711343	-0.051434	-1.224229
C	-4.552926	-1.225475	0.512282
C	3.339722	-0.633720	0.943514
C	3.051472	0.295356	-1.265848
C	3.852368	0.002061	-0.175540
H	-0.204732	1.531546	0.058023
H	-1.911220	4.124834	-1.754455
H	-2.059405	3.933769	-0.012401
H	-0.498217	3.694959	-0.797973
H	-3.791269	2.608083	-1.982265
H	-3.934075	2.160061	-0.295553
H	-3.743790	0.919472	-1.542374
H	-1.434788	0.544755	-2.642264
H	-0.194370	1.788845	-2.447918
H	-1.697621	2.165060	-3.268665
H	-0.455170	-2.139667	-0.010569
H	-2.637094	1.283461	1.440887
H	-2.526952	-2.212280	-1.658622
H	1.092298	0.148706	-2.086650
H	-5.489711	-1.177892	1.043961
H	3.970960	-0.864061	1.790295
H	3.459624	0.780298	-2.141220

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	C16	1.727817
Cl2	C21	1.727375
O3	H33	0.968101
O3	C8	1.412785
N4	C12	1.417438
N4	N5	1.340397
N4	C15	1.337022
N5	C18	1.307752
N6	C18	1.346122
N6	C15	1.310225
C7	C9	1.532022
C7	C10	1.530571
C7	C11	1.527189
C7	C8	1.552724
C8	C12	1.513748
C8	H22	1.093854
C9	H24	1.090011
C9	H23	1.091375
C9	H25	1.092328
C10	H26	1.091687
C10	H27	1.090455
C10	H28	1.090157
C11	H30	1.091122
C11	H31	1.091226
C11	H29	1.092356
C12	C13	1.332219
C13	H32	1.085998
C13	C14	1.471216
C14	C17	1.391668
C14	C16	1.394530
C15	H34	1.077968
C16	C19	1.384148
C17	H35	1.080298
C17	C20	1.384898
C18	H36	1.078199
C19	H37	1.080998
C19	C21	1.385390
C20	H38	1.080756
C20	C21	1.384279

Solvation input


CPCM Dielectric	-0.02718455Eh
Parameters:
Epsilon	78.3550
Refrac	1.0000
Epsilon function type	CPCM
Radii (Å):
Cl	2.3800
O	1.5200
N	1.8900
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-1741.78947682	Eh
Nuclear Repulsion	1964.63897918	Eh
Electronic Energy	-3706.42845601	Eh
One Electron Energy	-6291.08586423	Eh
Two Electron Energy	2584.65740823	Eh
Potential Energy	-3478.71292544	Eh
Kinetic Energy	1736.92344862	Eh
Virial Ratio	2.00280152
Dispersion correction	-0.022382676	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-30.18114	30.65766	0.47653
y	19.87219	-19.94238	-0.07020
z	-18.20644	16.47065	-1.73580
μ [Debye]			4.57876

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1741.78947682	Eh
Final Single Point Energy	-1741.8118595
CPCM Dielectric	-0.02718455	Eh
Nuclear Repulsion	1964.63897918	Eh
Dispersion correction	-0.022382676	Eh

Report data

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