fenbuconazole_CONF16_gas

Title:	fenbuconazole_CONF16_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/209270
Program:	Orca 4.2.1 - RELEASE
Author:	Pla Terrada, Paula
Formula:	C19H17ClN4
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

41
fenbuconazole_CONF16_gas
Cl	2.690133	-1.029840	4.774034
N	-1.291366	1.089435	0.357762
N	-0.441791	2.107113	0.540527
N	-2.557185	2.848159	0.536987
N	0.015304	-3.089080	-1.495842
C	-0.369927	-0.508016	-1.328815
C	0.959528	0.206895	-1.683332
C	-0.837545	-0.255293	0.140474
C	-1.510412	-0.090182	-2.253677
C	2.255853	-0.454026	-1.201448
C	2.396277	-0.603010	0.289065
C	-0.160105	-1.953971	-1.437556
C	-2.544775	-0.970284	-2.557744
C	-1.590062	1.218692	-2.720565
C	2.402856	-1.858786	0.887095
C	2.498224	0.518139	1.109404
C	-3.629150	-0.554268	-3.315559
C	-2.675428	1.635092	-3.475811
C	-2.549813	1.554897	0.349209
C	-3.699319	0.750917	-3.776489
C	2.494966	-1.999815	2.264363
C	2.588590	0.395499	2.485013
C	-1.244662	3.138524	0.642650
C	2.584803	-0.868175	3.056588
H	0.910345	1.227050	-1.302227
H	1.013568	0.277553	-2.771475
H	-1.673642	-0.920211	0.357764
H	-0.042368	-0.478882	0.847299
H	3.076015	0.161781	-1.580311
H	2.373515	-1.428401	-1.679312
H	-2.508367	-1.996864	-2.213836
H	-0.812309	1.934057	-2.489142
H	2.319932	-2.746257	0.272029
H	2.478260	1.509400	0.674921
H	-4.418738	-1.256782	-3.547102
H	-2.720908	2.658634	-3.822688
H	-3.410591	0.920007	0.202358
H	-4.546023	1.076806	-4.365678
H	2.494258	-2.982943	2.714429
H	2.656778	1.275692	3.109056
H	-0.869308	4.135868	0.811714

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	1.728251
N2	C8	1.435779
N2	C19	1.341796
N2	N3	1.338226
N3	C23	1.311045
N4	C23	1.348404
N4	C19	1.306844
N5	C12	1.150060
C6	C8	1.562481
C6	C7	1.550558
C6	C9	1.526650
C6	C12	1.465140
C7	C10	1.532804
C7	H26	1.091773
C7	H25	1.090127
C8	H27	1.090133
C8	H28	1.087152
C9	C14	1.391934
C9	C13	1.391741
C10	C11	1.504508
C10	H29	1.093353
C10	H30	1.091607
C11	C16	1.392955
C11	C15	1.390919
C13	C17	1.386803
C13	H31	1.083266
C14	C18	1.386292
C14	H32	1.081759
C15	C21	1.387530
C15	H33	1.082953
C16	C22	1.384018
C16	H34	1.082484
C17	C20	1.385961
C17	H35	1.081937
C18	C20	1.385830
C18	H36	1.081679
C19	H37	1.079625
C20	H38	1.081783
C21	C24	1.384305
C21	H39	1.081250
C22	C24	1.386933
C22	H40	1.081119
C23	H41	1.078966

Total SCF energy

	Value	Units
Total Energy	-1413.51097418	Eh
Nuclear Repulsion	2118.88376270	Eh
Electronic Energy	-3532.39473687	Eh
One Electron Energy	-6137.38084527	Eh
Two Electron Energy	2604.98610840	Eh
Potential Energy	-2822.25201084	Eh
Kinetic Energy	1408.74103667	Eh
Virial Ratio	2.00338596
Dispersion correction	-0.025372227	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-7.09477	6.72666	-0.36811
y	4.56090	-4.00532	0.55558
z	-20.40849	19.43917	-0.96932
μ [Debye]			2.99000

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1413.51097418	Eh
Final Single Point Energy	-1413.5363464
Nuclear Repulsion	2118.8837627	Eh
Dispersion correction	-0.025372227	Eh

Report data

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