fenbuconazole_CONF11_gas

Title:	fenbuconazole_CONF11_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/465487
Program:	Orca 5.0.2 - RELEASE
Author:	Alcamí, Manuel
Formula:	C19H18ClN4
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

42
fenbuconazole_CONF11_gas
Cl	-4.112140	-3.354069	-0.933232
N	0.839167	3.091778	-0.115307
N	2.048344	3.326454	-0.648393
N	0.469474	3.924045	-2.022615
N	-1.697559	0.855814	-0.339159
C	0.539084	0.881865	0.999687
C	0.418372	0.278535	2.418255
C	0.723774	2.414997	1.168530
C	1.697261	0.306335	0.197052
C	0.377333	-1.249480	2.459110
C	-0.741335	-1.830120	1.640724
C	-0.727852	0.749928	0.271691
C	1.525594	-0.200770	-1.085231
C	2.974190	0.316269	0.752665
C	-0.480527	-2.526359	0.465905
C	-2.068207	-1.650908	2.022698
C	2.612105	-0.690298	-1.798233
C	4.056937	-0.171374	0.041123
C	-0.127250	3.443804	-0.936351
C	3.878968	-0.676215	-1.239440
C	-1.510926	-3.002444	-0.329298
C	-3.108420	-2.115595	1.239121
C	1.812992	3.834493	-1.811062
C	-2.823010	-2.782400	0.056050
H	-0.476771	0.688983	2.893399
H	1.266716	0.628725	3.011662
H	-0.113316	2.849689	1.714616
H	1.641034	2.631416	1.711075
H	0.275323	-1.543556	3.506468
H	1.334642	-1.650648	2.122550
H	0.540654	-0.247868	-1.532435
H	3.140919	0.698856	1.752880
H	0.544365	-2.704376	0.163601
H	-2.301695	-1.138671	2.949367
H	2.460098	-1.095065	-2.789831
H	5.040800	-0.161711	0.489981
H	-1.188702	3.353104	-0.769037
H	4.723412	-1.064205	-1.792632
H	-1.295302	-3.546283	-1.238543
H	-4.134772	-1.968025	1.544800
H	2.563769	4.148950	-2.516699
H	0.001202	4.282241	-2.843821

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	C24	1.722597
N2	N3	1.342148
N2	C8	1.455880
N2	C19	1.316054
N3	C23	1.290462
N4	C19	1.329165
N4	H42	1.010922
N4	C23	1.363017
N5	C12	1.150948
C6	C9	1.522114
C6	C8	1.553419
C6	C12	1.467144
C6	C7	1.546258
C7	C10	1.529112
C7	H25	1.093394
C7	H26	1.092910
C8	H28	1.087455
C8	H27	1.089902
C9	C14	1.392606
C9	C13	1.389559
C10	C11	1.502770
C10	H29	1.092632
C10	H30	1.091169
C11	C16	1.392340
C11	C15	1.390313
C13	C17	1.388710
C13	H31	1.082736
C14	H32	1.083790
C14	C18	1.384351
C15	C21	1.385903
C15	H33	1.083273
C16	C22	1.382740
C16	H34	1.084260
C17	C20	1.384698
C17	H35	1.081762
C18	H36	1.081459
C18	C20	1.387941
C19	H37	1.078379
C20	H38	1.081500
C21	H39	1.081194
C21	C24	1.385091
C22	H40	1.081025
C22	C24	1.387712
C23	H41	1.077252

Total SCF energy

	Value	Units
Total Energy	-1413.88377353	Eh
Nuclear Repulsion	2159.54042011	Eh
Electronic Energy	-3573.42419363	Eh
One Electron Energy	-6198.27403520	Eh
Two Electron Energy	2624.84984157	Eh
Potential Energy	-2822.96829026	Eh
Kinetic Energy	1409.08451674	Eh
Virial Ratio	2.00340594

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	18.68216	-16.38351	2.29865
y	9.11075	-3.62354	5.48721
z	8.63187	-9.68070	-1.04883
μ [Debye]			15.35492

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1413.88377353	Eh
Dispersion correction	-0.02602306	Eh
Final Single Point Energy	-1413.90979658	Eh
Nuclear Repulsion	2159.54042011	Eh

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