triticonazole_E_CONF8_gas

Title:	triticonazole_E_CONF8_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/205657
Program:	Orca 4.2.1 - RELEASE
Author:	Pla Terrada, Paula
Formula:	C17H20ClN3O
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

42
triticonazole_E_CONF8_gas
O	0.876748	0.557529	-1.237017
N	0.943839	-2.256756	-0.546167
N	0.937787	-3.041388	0.534943
N	-0.961422	-3.297527	-0.628238
C	3.208961	0.825406	-0.423604
C	1.851217	0.051280	-0.375386
C	3.951803	0.268844	0.806589
C	1.554642	0.097154	1.108388
C	2.860098	-0.149230	1.815813
C	2.064537	-1.401891	-0.833748
C	2.943155	2.321462	-0.238574
C	3.982482	0.629206	-1.721551
C	0.431059	0.436989	1.731925
C	-0.198130	-2.416064	-1.227043
C	-0.222005	-3.646968	0.445092
H	4.632715	1.011970	1.223994
H	4.573320	-0.585608	0.529777
H	2.914933	0.408765	2.750612
H	2.945685	-1.206783	2.078108
H	2.934235	-1.856840	-0.363776
H	2.231585	-1.407754	-1.911566
H	3.889489	2.862682	-0.193210
H	2.375997	2.735042	-1.073580
H	2.401186	2.540298	0.683681
H	3.390260	0.936526	-2.585106
H	4.890302	1.235041	-1.716014
H	4.295979	-0.404237	-1.875285
H	0.378812	1.260212	-0.810344
H	-0.426796	-1.873548	-2.130226
H	-0.541932	-4.374060	1.174989
C	-0.877280	0.775157	1.124400
C	-3.344348	1.445153	0.018254
C	-1.794412	-0.212277	0.778332
C	-1.236075	2.108728	0.930830
C	-2.459715	2.450101	0.374035
C	-3.020313	0.113187	0.222055
H	-1.550955	-1.251998	0.942786
H	-0.546761	2.894853	1.215454
H	-2.722088	3.487668	0.220256
H	-3.715048	-0.668066	-0.053470
Cl	-4.869994	1.858983	-0.679179
H	0.468098	0.502457	2.817109

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

MOLECULAR INFO


Multiplicity	1
Charge	0

Bond distances

Atom1	Atom2	Distance
O1	C6	1.395810
O1	H28	0.961121
N2	C10	1.438562
N2	C14	1.339054
N2	N3	1.335845
N3	C15	1.311456
N4	C15	1.349401
N4	C14	1.310786
C5	C6	1.563670
C5	C7	1.541087
C5	C11	1.530710
C5	C12	1.523645
C6	C10	1.538606
C6	C8	1.513818
C7	C9	1.544389
C7	H17	1.092244
C7	H16	1.090919
C8	C9	1.505115
C8	C13	1.329182
C9	H19	1.092951
C9	H18	1.090053
C10	H21	1.090702
C10	H20	1.088222
C11	H24	1.091867
C11	H22	1.091112
C11	H23	1.090849
C12	H26	1.091423
C12	H25	1.091284
C12	H27	1.090834
C13	C31	1.481619
C13	H42	1.087788
C14	H29	1.078124
C15	H30	1.078780
C31	C34	1.394494
C31	C33	1.391373
C32	Cl41	1.727792
C32	C36	1.385881
C32	C35	1.385307
C33	C36	1.384992
C33	H37	1.080433
C34	C35	1.387030
C34	H38	1.083585
C35	H39	1.081218
C36	H40	1.081169

Total SCF energy

	Value	Units
Total Energy	-1359.59291687	Eh
Nuclear Repulsion	2009.71622290	Eh
Electronic Energy	-3369.30913977	Eh
One Electron Energy	-5850.28925997	Eh
Two Electron Energy	2480.98012021	Eh
Potential Energy	-2714.58745044	Eh
Kinetic Energy	1354.99453357	Eh
Virial Ratio	2.00339365
Dispersion correction	-0.026235532	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	37.13610	-35.59878	1.53732
y	3.04510	-2.14809	0.89701
z	1.61493	-1.36779	0.24714
μ [Debye]			4.56752

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1359.59291687	Eh
Final Single Point Energy	-1359.6191524
Nuclear Repulsion	2009.7162229	Eh
Dispersion correction	-0.026235532	Eh

Report data

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