fenbuconazole_CONF6_gas

Title:	fenbuconazole_CONF6_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/466533
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_CONF6_gas
Cl	-0.152512	-5.214077	0.699048
N	0.275531	3.688988	-0.972536
N	-0.244880	4.601172	-0.136025
N	-0.807361	5.035384	-2.193464
N	-1.212501	1.094993	-2.417215
C	0.164182	1.282936	-0.209745
C	-0.808475	1.494926	0.977171
C	1.034463	2.547140	-0.470910
C	1.147242	0.137613	0.023666
C	-1.972131	0.501070	1.052288
C	-1.570854	-0.946953	0.995406
C	-0.611580	1.092416	-1.435974
C	2.011636	0.208446	1.113450
C	1.211687	-0.963498	-0.819236
C	-1.971471	-1.755461	-0.059922
C	-0.764501	-1.502707	1.984770
C	2.910926	-0.814171	1.365249
C	2.101027	-1.994335	-0.555780
C	-0.060496	3.935979	-2.220117
C	2.952133	-1.923870	0.534738
C	-1.555269	-3.075888	-0.152976
C	-0.331943	-2.812372	1.903553
C	-0.903555	5.417558	-0.889606
C	-0.722457	-3.592209	0.823845
H	-1.230145	2.501688	0.938568
H	-0.215014	1.454438	1.891943
H	1.515510	2.873247	0.448139
H	1.809201	2.315588	-1.200735
H	-2.682336	0.714394	0.250179
H	-2.507857	0.707497	1.982581
H	1.983002	1.049478	1.797313
H	0.548334	-1.050732	-1.669582
H	-2.613146	-1.352740	-0.834477
H	-0.453024	-0.904832	2.833222
H	3.572387	-0.747090	2.218338
H	2.117283	-2.860587	-1.202688
H	0.211572	3.363045	-3.091777
H	3.641252	-2.731617	0.739805
H	-1.874108	-3.693579	-0.981219
H	0.305582	-3.227846	2.671221
H	-1.448368	6.281458	-0.546029
H	-1.224908	5.486546	-2.996477

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	1.723620
N2	C8	1.459939
N2	C19	1.315438
N2	N3	1.342631
N3	C23	1.291597
N4	C23	1.362115
N4	H42	1.011297
N4	C19	1.329364
N5	C12	1.150629
C6	C9	1.527302
C6	C8	1.556858
C6	C7	1.549119
C6	C12	1.463469
C7	H26	1.091166
C7	H25	1.092184
C7	C10	1.532151
C8	H27	1.087384
C8	H28	1.089257
C9	C13	1.392775
C9	C14	1.388194
C10	H30	1.093188
C10	C11	1.503672
C10	H29	1.092372
C11	C16	1.392088
C11	C15	1.388487
C13	H31	1.084354
C13	C17	1.384872
C14	C18	1.386708
C14	H32	1.082005
C15	H33	1.083451
C15	C21	1.387592
C16	H34	1.083671
C16	C22	1.381639
C17	H35	1.081569
C17	C20	1.386679
C18	C20	1.385127
C18	H36	1.081271
C19	H37	1.077991
C20	H38	1.081385
C21	H39	1.081289
C21	C24	1.383598
C22	C24	1.387954
C22	H40	1.080912
C23	H41	1.077585

Total SCF energy

	Value	Units
Total Energy	-1413.88078960	Eh
Nuclear Repulsion	2169.21183959	Eh
Electronic Energy	-3583.09262919	Eh
One Electron Energy	-6217.74682371	Eh
Two Electron Energy	2634.65419452	Eh
Potential Energy	-2822.96178141	Eh
Kinetic Energy	1409.08099180	Eh
Virial Ratio	2.00340633

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	1.77333	-1.60369	0.16964
y	16.89401	-9.81513	7.07888
z	2.28462	-4.22918	-1.94456
μ [Debye]			18.66459

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1413.8807896	Eh
Dispersion correction	-0.02747111	Eh
Final Single Point Energy	-1413.90826071	Eh
Nuclear Repulsion	2169.21183959	Eh

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