diniconazole_E_CONF3_gas

Title:	diniconazole_E_CONF3_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/465432
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_CONF3_gas
Cl	0.884254	0.007412	2.543727
Cl	5.522273	0.359236	-0.089514
O	-1.946432	1.550056	1.126995
N	-2.571090	-1.038695	0.018435
N	-2.830444	-2.154153	-0.687956
N	-4.611096	-1.487767	0.368205
C	-1.667221	1.758743	-1.281503
C	-1.211327	1.062941	0.022811
C	-3.148414	1.560806	-1.613520
C	-0.816075	1.225632	-2.435445
C	-1.399107	3.257812	-1.112463
C	-1.263121	-0.446226	0.002693
C	-0.226248	-1.276843	-0.020966
C	1.182046	-0.843721	-0.019904
C	-3.641537	-0.625115	0.665339
C	1.787736	-0.255712	1.088527
C	1.971554	-1.070054	-1.144946
C	-4.074533	-2.418090	-0.466607
C	3.120818	0.116324	1.078339
C	3.303166	-0.701622	-1.181510
C	3.872255	-0.106018	-0.065079
H	-0.152509	1.319665	0.126835
H	-3.805125	1.860573	-0.794556
H	-3.412455	2.189929	-2.464341
H	-3.385873	0.538502	-1.915510
H	-0.994287	0.166567	-2.631502
H	0.251197	1.355823	-2.245077
H	-1.048131	1.766346	-3.353252
H	-1.620061	3.783838	-2.041767
H	-0.352201	3.453703	-0.872584
H	-2.012988	3.700099	-0.329349
H	-0.400401	-2.347074	-0.067114
H	-1.370176	1.548248	1.898191
H	-3.704401	0.245311	1.297040
H	1.528567	-1.536743	-2.015447
H	-4.616523	-3.251070	-0.883336
H	3.569428	0.566771	1.952410
H	3.895607	-0.877967	-2.068011
H	-5.563209	-1.442683	0.703341

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	1.732952
Cl2	C21	1.714531
O3	C8	1.413111
O3	H33	0.962714
N4	C15	1.317342
N4	N5	1.345548
N4	C12	1.435984
N5	C18	1.290897
N6	H39	1.010380
N6	C15	1.331353
N6	C18	1.360262
C7	C8	1.547002
C7	C11	1.532210
C7	C9	1.530799
C7	C10	1.529784
C8	H22	1.094451
C8	C12	1.510190
C9	H25	1.092104
C9	H24	1.090601
C9	H23	1.091710
C10	H27	1.091906
C10	H28	1.090225
C10	H26	1.091704
C11	H31	1.088915
C11	H29	1.090472
C11	H30	1.091754
C12	C13	1.328755
C13	H32	1.085289
C13	C14	1.473393
C14	C16	1.393282
C14	C17	1.392935
C15	H34	1.077330
C16	C19	1.384060
C17	C20	1.382125
C17	H35	1.082501
C18	H36	1.077623
C19	H37	1.080812
C19	C21	1.386181
C20	H38	1.080726
C20	C21	1.387453

Total SCF energy

	Value	Units
Total Energy	-1742.15125048	Eh
Nuclear Repulsion	2012.49673198	Eh
Electronic Energy	-3754.64798246	Eh
One Electron Energy	-6366.21951100	Eh
Two Electron Energy	2611.57152854	Eh
Potential Energy	-3479.42361380	Eh
Kinetic Energy	1737.27236332	Eh
Virial Ratio	2.00280836

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	-30.69557	25.41735	-5.27822
y	11.72736	-13.28626	-1.55891
z	-18.32137	18.35689	0.03551
μ [Debye]			13.98937

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1742.15125048	Eh
Dispersion correction	-0.02348169	Eh
Final Single Point Energy	-1742.17473217	Eh
Nuclear Repulsion	2012.49673198	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License