diniconazole_E_CONF1_gas

Title:	diniconazole_E_CONF1_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/465430
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_CONF1_gas
Cl	1.416253	-2.093857	-1.549358
Cl	5.452783	0.666106	0.635240
O	-2.150977	2.005175	1.239172
N	-2.653492	-0.680164	0.581199
N	-2.890916	-1.864720	-0.012123
N	-4.680316	-1.143167	0.990903
C	-1.639982	1.836098	-1.186616
C	-1.311898	1.411881	0.269424
C	-0.604767	1.207513	-2.120336
C	-1.506836	3.362647	-1.264742
C	-3.046207	1.441281	-1.637951
C	-1.350493	-0.073577	0.509473
C	-0.307110	-0.897467	0.584957
C	1.099258	-0.476925	0.581881
C	-3.729531	-0.233528	1.195881
C	1.994386	-1.003131	-0.347300
C	1.597421	0.400779	1.543201
C	-4.125941	-2.136404	0.245386
C	3.333768	-0.656153	-0.343517
C	2.932135	0.758166	1.569242
C	3.794630	0.228347	0.619487
H	-0.272192	1.712682	0.435414
H	0.414637	1.476032	-1.835951
H	-0.667278	0.119193	-2.140882
H	-0.758300	1.558669	-3.140864
H	-2.301609	3.890369	-0.731364
H	-1.575342	3.690804	-2.301771
H	-0.543155	3.710143	-0.884940
H	-3.261252	1.893609	-2.606717
H	-3.818102	1.794984	-0.951101
H	-3.156885	0.364450	-1.777695
H	-0.488057	-1.966151	0.644438
H	-2.084337	2.962180	1.171834
H	-3.811534	0.683962	1.752474
H	0.929901	0.791630	2.300977
H	-4.649820	-3.018444	-0.084112
H	4.007419	-1.069985	-1.080480
H	3.303817	1.432184	2.327711
H	-5.629814	-1.091472	1.332128

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	1.723039
Cl2	C21	1.715037
O3	C8	1.412962
O3	H33	0.961683
N4	C12	1.439062
N4	C15	1.317261
N4	N5	1.345947
N5	C18	1.290508
N6	C15	1.331710
N6	H39	1.010274
N6	C18	1.360017
C7	C8	1.551661
C7	C11	1.528742
C7	C10	1.534335
C7	C9	1.529255
C8	H22	1.094999
C8	C12	1.505224
C9	H25	1.090119
C9	H23	1.091862
C9	H24	1.090307
C10	H27	1.089867
C10	H26	1.092999
C10	H28	1.092559
C11	H29	1.090574
C11	H30	1.092104
C11	H31	1.091487
C12	C13	1.331593
C13	C14	1.467902
C13	H32	1.085525
C14	C17	1.393796
C14	C16	1.393386
C15	H34	1.076247
C16	C19	1.383601
C17	H35	1.082854
C17	C20	1.381979
C18	H36	1.077503
C19	C21	1.386402
C19	H37	1.080822
C20	H38	1.080612
C20	C21	1.388035

Total SCF energy

	Value	Units
Total Energy	-1742.15218077	Eh
Nuclear Repulsion	1999.51547876	Eh
Electronic Energy	-3741.66765953	Eh
One Electron Energy	-6340.58787065	Eh
Two Electron Energy	2598.92021112	Eh
Potential Energy	-3479.42452833	Eh
Kinetic Energy	1737.27234756	Eh
Virial Ratio	2.00280891

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	-32.46170	26.66631	-5.79539
y	19.21222	-19.35536	-0.14314
z	-6.03431	7.31917	1.28487
μ [Debye]			15.09278

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1742.15218077	Eh
Dispersion correction	-0.02326447	Eh
Final Single Point Energy	-1742.17544524	Eh
Nuclear Repulsion	1999.51547876	Eh

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