fenbuconazole_CONF44_gas

Title:	fenbuconazole_CONF44_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/437684
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_CONF44_gas
Cl	4.889938	-0.574161	3.877908
N	-2.972337	0.807041	0.500844
N	-2.316455	1.271966	1.572467
N	-4.249673	0.322704	2.190380
N	-3.063846	-2.362210	-1.155501
C	-1.527883	-0.244905	-1.242393
C	-0.356229	-0.476245	-0.256067
C	-2.422082	0.943665	-0.819907
C	-0.991939	-0.073544	-2.661820
C	0.626414	0.689515	-0.171380
C	1.706699	0.394589	0.830159
C	-2.380811	-1.438295	-1.205903
C	-0.925032	1.162721	-3.293896
C	-0.490991	-1.188582	-3.330880
C	1.478083	0.597083	2.188075
C	2.936514	-0.118623	0.436303
C	-0.370678	1.281638	-4.561770
C	0.063849	-1.070824	-4.593227
C	-4.125290	0.240083	0.892245
C	0.127368	0.167971	-5.215046
C	2.449308	0.301349	3.129929
C	3.920400	-0.420360	1.365501
C	-3.119045	0.957818	2.559577
C	3.668915	-0.207113	2.710453
H	0.177962	-1.375908	-0.570218
H	-0.756278	-0.692169	0.736113
H	-1.851279	1.869209	-0.827067
H	-3.241438	1.053227	-1.531620
H	0.105382	1.599385	0.132050
H	1.066539	0.881821	-1.152047
H	-1.298464	2.058178	-2.816532
H	-0.540960	-2.166292	-2.866626
H	0.523162	0.995549	2.511162
H	3.137336	-0.283022	-0.615824
H	-0.330675	2.253403	-5.035508
H	0.443580	-1.951449	-5.093815
H	-4.824730	-0.212734	0.206382
H	0.558404	0.261576	-6.202705
H	2.262297	0.467184	4.181885
H	4.875053	-0.814639	1.045711
H	-2.883485	1.200955	3.583768

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	1.728749
N2	C8	1.437300
N2	N3	1.339669
N2	C19	1.343107
N3	C23	1.310430
N4	C19	1.306695
N4	C23	1.348331
N5	C12	1.150085
C6	C7	1.548913
C6	C9	1.526884
C6	C12	1.467310
C6	C8	1.546216
C7	H25	1.092449
C7	C10	1.527009
C7	H26	1.091368
C8	H27	1.087428
C8	H28	1.090818
C9	C14	1.393521
C9	C13	1.390089
C10	C11	1.502357
C10	H30	1.091970
C10	H29	1.091516
C11	C15	1.391835
C11	C16	1.389588
C13	C17	1.388868
C13	H31	1.081282
C14	H32	1.083488
C14	C18	1.383920
C15	H33	1.083990
C15	C21	1.384856
C16	C22	1.386537
C16	H34	1.083664
C17	H35	1.081830
C17	C20	1.383862
C18	C20	1.387554
C18	H36	1.081797
C19	H37	1.079198
C20	H38	1.081677
C21	H39	1.081243
C21	C24	1.386339
C22	H40	1.081242
C22	C24	1.384780
C23	H41	1.078690

Total SCF energy

	Value	Units
Total Energy	-1413.51245961	Eh
Nuclear Repulsion	2027.69102823	Eh
Electronic Energy	-3441.20348784	Eh
One Electron Energy	-5954.64311358	Eh
Two Electron Energy	2513.43962573	Eh
Potential Energy	-2822.25025505	Eh
Kinetic Energy	1408.73779544	Eh
Virial Ratio	2.00338932
Dispersion correction	-0.022139537	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-8.94054	9.46852	0.52798
y	5.45053	-4.26604	1.18449
z	-18.94626	17.09743	-1.84883
μ [Debye]			5.74016

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1413.51245961	Eh
Final Single Point Energy	-1413.53459915
Nuclear Repulsion	2027.69102823	Eh
Dispersion correction	-0.022139537	Eh

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