fenbuconazole_CONF6_gas

Title:	fenbuconazole_CONF6_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/437680
Program:	Orca 4.2.1 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C19H17ClN4
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

41
fenbuconazole_CONF6_gas
Cl	5.062080	-1.066383	-0.882939
N	-3.803424	0.599802	0.140885
N	-4.279470	0.914629	1.352777
N	-5.680558	-0.483865	0.301469
N	-1.812691	-2.095009	-1.038128
C	-1.311032	0.248729	0.004171
C	-1.127816	0.081184	1.532950
C	-2.551045	1.127619	-0.325006
C	-0.102648	0.915234	-0.653228
C	-0.231325	-1.081671	1.969599
C	1.123922	-1.118585	1.319179
C	-1.566157	-1.066929	-0.585553
C	0.645269	0.299692	-1.648223
C	0.262879	2.195494	-0.241730
C	2.036303	-0.083951	1.507781
C	1.481604	-2.163316	0.476873
C	1.751308	0.933636	-2.194954
C	1.357751	2.835367	-0.797950
C	-4.655532	-0.239935	-0.470974
C	2.113085	2.201966	-1.773258
C	3.249224	-0.065146	0.844939
C	2.698094	-2.167206	-0.190259
C	-5.402414	0.242098	1.404132
C	3.567967	-1.107186	-0.012618
H	-2.104217	-0.053303	1.999020
H	-0.739947	1.024310	1.922117
H	-2.424806	2.109833	0.125673
H	-2.606650	1.264364	-1.405334
H	-0.749761	-2.024089	1.781023
H	-0.123762	-1.014800	3.055729
H	0.389656	-0.694033	-1.990519
H	-0.295378	2.706362	0.534159
H	1.789967	0.740142	2.166706
H	0.790390	-2.981040	0.314083
H	2.337036	0.423860	-2.948130
H	1.624628	3.828484	-0.461225
H	-4.485338	-0.639765	-1.458678
H	2.978529	2.692096	-2.198662
H	3.937240	0.757165	0.982484
H	2.957107	-2.982279	-0.851823
H	-6.048704	0.280810	2.266787

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

MOLECULAR INFO


Multiplicity	1
Charge	0

Bond distances

Atom1	Atom2	Distance
Cl1	C24	1.729595
N2	N3	1.339559
N2	C8	1.436697
N2	C19	1.343733
N3	C23	1.309938
N4	C23	1.349167
N4	C19	1.306464
N5	C12	1.150022
C6	C9	1.528592
C6	C8	1.555133
C6	C7	1.548807
C6	C12	1.464179
C7	C10	1.531858
C7	H25	1.090260
C7	H26	1.091504
C8	H27	1.088022
C8	H28	1.090367
C9	C13	1.388628
C9	C14	1.393559
C10	H30	1.093490
C10	H29	1.092011
C10	C11	1.503697
C11	C15	1.392292
C11	C16	1.388841
C13	C17	1.387127
C13	H31	1.081663
C14	C18	1.384761
C14	H32	1.083808
C15	C21	1.382350
C15	H33	1.083510
C16	H34	1.083028
C16	C22	1.387418
C17	H35	1.081768
C17	C20	1.384692
C18	H36	1.082076
C18	C20	1.386705
C19	H37	1.079069
C20	H38	1.081753
C21	C24	1.386668
C21	H39	1.080963
C22	H40	1.081249
C22	C24	1.382707
C23	H41	1.078593

Total SCF energy

	Value	Units
Total Energy	-1413.50980270	Eh
Nuclear Repulsion	2147.21422408	Eh
Electronic Energy	-3560.72402678	Eh
One Electron Energy	-6194.04798920	Eh
Two Electron Energy	2633.32396242	Eh
Potential Energy	-2822.27191524	Eh
Kinetic Energy	1408.76211254	Eh
Virial Ratio	2.00337011
Dispersion correction	-0.027094963	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-9.42204	10.20074	0.77869
y	7.54224	-6.12253	1.41971
z	5.43033	-5.21691	0.21342
μ [Debye]			4.15138

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1413.5098027	Eh
Final Single Point Energy	-1413.53689766
Nuclear Repulsion	2147.21422408	Eh
Dispersion correction	-0.027094963	Eh

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