diniconazole_Z_CONF1_water

Title:	diniconazole_Z_CONF1_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/466483
Program:	Orca 5.0.2 - RELEASE
Author:	Alcamí, Manuel
Formula:	C15H18Cl2N3O
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

39
diniconazole_Z_CONF1_water
Cl	1.088989	1.762965	-1.518612
Cl	5.392296	-0.663526	0.514813
O	-3.500982	0.675029	-1.194403
N	-1.214497	0.913257	0.347228
N	-0.455224	0.783137	1.457104
N	-1.124955	2.839252	1.214081
C	-3.609525	-1.333130	0.246059
C	-2.864344	-0.536747	-0.858987
C	-5.047821	-1.566648	-0.230724
C	-3.640627	-0.605859	1.589101
C	-2.931536	-2.691753	0.416420
C	-1.434811	-0.198312	-0.517947
C	-0.405994	-0.933863	-0.928622
C	1.019586	-0.797603	-0.604289
C	-1.617278	2.159479	0.190854
C	1.782543	0.352142	-0.796868
C	1.671620	-1.921059	-0.094422
C	-0.410471	1.968421	1.969435
C	3.125428	0.404095	-0.457423
C	3.007335	-1.896722	0.257652
C	3.722104	-0.723076	0.078975
H	-2.813714	-1.197468	-1.734086
H	-5.078182	-1.998948	-1.233681
H	-5.550260	-2.264402	0.440627
H	-5.647477	-0.653599	-0.232761
H	-4.001015	0.420525	1.499252
H	-2.662486	-0.586008	2.071102
H	-4.314532	-1.125269	2.272705
H	-2.899475	-3.245866	-0.524434
H	-3.484544	-3.297777	1.135628
H	-1.909296	-2.600085	0.786554
H	-0.660787	-1.803035	-1.525051
H	-4.407106	0.487899	-1.463155
H	-2.198157	2.571332	-0.615548
H	1.106874	-2.834392	0.041578
H	0.105611	2.240047	2.874917
H	3.694821	1.309243	-0.616340
H	3.479427	-2.780023	0.663761
H	-1.254293	3.831436	1.379938

Atom		x	y	z	BASIS SET
Atom		x	y	z	TYPE	(Primitive) / [Contracted]

MOLECULAR INFO


Multiplicity	1
Charge	1

Bond distances

Atom1	Atom2	Distance
Cl1	C16	1.729842
Cl2	C21	1.727149
O3	C8	1.409331
O3	H33	0.963486
N4	C12	1.425711
N4	N5	1.351019
N4	C15	1.318998
N5	C18	1.292046
N6	C18	1.356242
N6	H39	1.014232
N6	C15	1.323430
C7	C11	1.527923
C7	C9	1.533150
C7	C10	1.527630
C7	C8	1.552626
C8	C12	1.508115
C8	H22	1.097686
C9	H23	1.092579
C9	H24	1.090879
C9	H25	1.092360
C10	H28	1.091444
C10	H27	1.090632
C10	H26	1.091520
C11	H31	1.091044
C11	H30	1.091028
C11	H29	1.092371
C12	C13	1.329719
C13	C14	1.468345
C13	H32	1.084485
C14	C16	1.393235
C14	C17	1.395445
C15	H34	1.075792
C16	C19	1.386096
C17	H35	1.082410
C17	C20	1.381551
C18	H36	1.077042
C19	H37	1.081090
C19	C21	1.383568
C20	C21	1.385736
C20	H38	1.080748

Solvation input


CPCM Dielectric	-0.10695166Eh
Parameters:
Epsilon	78.3550
Refrac	1.3328
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	-1742.23822256	Eh
Nuclear Repulsion	2031.04946442	Eh
Electronic Energy	-3773.28768698	Eh
One Electron Energy	-6403.06190493	Eh
Two Electron Energy	2629.77421795	Eh
Potential Energy	-3479.49568775	Eh
Kinetic Energy	1737.25746519	Eh
Virial Ratio	2.00286702

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	-45.06083	41.37129	-3.68954
y	-14.11934	16.90213	2.78279
z	6.42030	-5.32832	1.09198
μ [Debye]			12.06994

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1742.23822256	Eh
Dispersion correction	-0.02330901	Eh
Final Single Point Energy	-1742.26153158	Eh
CPCM Dielectric	-0.10695166	Eh
Nuclear Repulsion	2031.04946442	Eh

Report data

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