diniconazole_E_CONF2_gas

Title:	diniconazole_E_CONF2_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/465431
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_E_CONF2_gas
Cl	0.885378	0.044655	2.542742
Cl	5.509988	0.353897	-0.119556
O	-2.124540	1.484016	1.111244
N	-2.592770	-1.050286	0.040140
N	-2.842648	-2.110722	-0.750715
N	-4.597901	-1.609692	0.431074
C	-1.607499	1.756051	-1.290010
C	-1.270042	1.078405	0.063119
C	-3.015075	1.433269	-1.791949
C	-0.579170	1.319914	-2.333946
C	-1.487779	3.271196	-1.085624
C	-1.295858	-0.426844	0.039022
C	-0.247654	-1.242368	-0.012618
C	1.162056	-0.815045	-0.014743
C	-3.647676	-0.738618	0.764458
C	1.777343	-0.229601	1.090552
C	1.944149	-1.059209	-1.141779
C	-4.065248	-2.442203	-0.503119
C	3.114465	0.132013	1.065367
C	3.277625	-0.701188	-1.190487
C	3.856258	-0.100389	-0.081475
H	-0.233763	1.351151	0.289284
H	-3.118917	0.394815	-2.112821
H	-3.781929	1.657135	-1.047792
H	-3.242538	2.043178	-2.667022
H	-0.637188	0.252080	-2.550043
H	0.441658	1.542862	-2.018160
H	-0.750620	1.847733	-3.272306
H	-0.519940	3.550622	-0.662085
H	-2.275851	3.675257	-0.447111
H	-1.574720	3.787346	-2.041777
H	-0.418731	-2.311692	-0.089239
H	-1.913356	2.385952	1.366494
H	-3.714945	0.061868	1.480914
H	1.493741	-1.531037	-2.005742
H	-4.595198	-3.256634	-0.968763
H	3.572927	0.581469	1.934827
H	3.863511	-0.889740	-2.078739
H	-5.534424	-1.633775	0.809424

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	1.726173
Cl2	C21	1.715415
O3	C8	1.411826
O3	H33	0.960854
N4	C15	1.317042
N4	N5	1.346260
N4	C12	1.438979
N5	C18	1.290711
N6	H39	1.010348
N6	C15	1.331481
N6	C18	1.359967
C7	C8	1.550497
C7	C11	1.533548
C7	C9	1.528856
C7	C10	1.528881
C8	H22	1.095178
C8	C12	1.505663
C9	H23	1.091846
C9	H25	1.090633
C9	H24	1.091765
C10	H27	1.091566
C10	H28	1.090187
C10	H26	1.091024
C11	H30	1.091797
C11	H31	1.090045
C11	H29	1.092784
C12	C13	1.329089
C13	H32	1.085630
C13	C14	1.473055
C14	C16	1.393915
C14	C17	1.393376
C15	H34	1.076388
C16	C19	1.385386
C17	C20	1.381561
C17	H35	1.082553
C18	H36	1.077483
C19	H37	1.080814
C19	C21	1.385465
C20	H38	1.080651
C20	C21	1.387690

Total SCF energy

	Value	Units
Total Energy	-1742.15064393	Eh
Nuclear Repulsion	2011.67013051	Eh
Electronic Energy	-3753.82077444	Eh
One Electron Energy	-6364.94074536	Eh
Two Electron Energy	2611.11997092	Eh
Potential Energy	-3479.42405876	Eh
Kinetic Energy	1737.27341483	Eh
Virial Ratio	2.00280740

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	-30.36885	24.81735	-5.55150
y	12.15574	-13.33215	-1.17641
z	-18.60303	18.52012	-0.08291
μ [Debye]			14.42569

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1742.15064393	Eh
Dispersion correction	-0.02339586	Eh
Final Single Point Energy	-1742.17403979	Eh
Nuclear Repulsion	2011.67013051	Eh

Report data

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