fenbuconazole_CONF5_gas

Title:	fenbuconazole_CONF5_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/466532
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_CONF5_gas
Cl	-0.638590	-4.666011	-0.978880
N	0.951271	3.287231	-0.419579
N	2.273550	3.078317	-0.500699
N	1.477364	3.727346	-2.419081
N	-2.326968	2.065231	-1.075339
C	-0.479529	1.592988	0.709368
C	-1.120002	1.292775	2.088583
C	0.232103	2.967990	0.807937
C	0.516425	0.529026	0.256780
C	-2.244932	0.251294	2.073784
C	-1.901628	-1.026419	1.358773
C	-1.537277	1.788938	-0.285754
C	0.357073	-0.180212	-0.925695
C	1.627478	0.267356	1.054824
C	-0.882485	-1.854388	1.821802
C	-2.567550	-1.387577	0.194655
C	1.273263	-1.158213	-1.286852
C	2.548304	-0.697963	0.687521
C	0.453084	3.678154	-1.573179
C	2.369232	-1.421402	-0.482873
C	-0.499389	-2.980077	1.117300
C	-2.202457	-2.518897	-0.521138
C	2.586063	3.348739	-1.723507
C	-1.153576	-3.297225	-0.064889
H	-1.522588	2.220853	2.504986
H	-0.318257	0.977805	2.758353
H	-0.480379	3.767094	1.011447
H	0.974488	2.959799	1.602432
H	-3.137152	0.693106	1.624725
H	-2.507247	0.047901	3.114973
H	-0.505648	-0.015603	-1.557742
H	1.784025	0.802572	1.984295
H	-0.362695	-1.614474	2.741989
H	-3.380550	-0.774368	-0.174916
H	1.112647	-1.730428	-2.190474
H	3.399825	-0.894290	1.324966
H	-0.578389	3.904973	-1.793533
H	3.075407	-2.192173	-0.760051
H	0.303984	-3.606288	1.479031
H	-2.727176	-2.786725	-1.427897
H	3.577647	3.289571	-2.140438
H	1.427465	3.994429	-3.392898

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	1.724577
N2	C19	1.315980
N2	C8	1.458051
N2	N3	1.341137
N3	C23	1.290756
N4	C19	1.329330
N4	C23	1.362490
N4	H42	1.011011
N5	C12	1.150389
C6	C12	1.465433
C6	C7	1.550022
C6	C8	1.551376
C6	C9	1.526033
C7	H26	1.091143
C7	H25	1.093982
C7	C10	1.533091
C8	H28	1.087394
C8	H27	1.089777
C9	C14	1.392761
C9	C13	1.388041
C10	H29	1.092203
C10	H30	1.092819
C10	C11	1.503878
C11	C16	1.388905
C11	C15	1.392329
C13	C17	1.387921
C13	H31	1.082066
C14	H32	1.083919
C14	C18	1.383717
C15	C21	1.382122
C15	H33	1.083736
C16	C22	1.387637
C16	H34	1.083318
C17	C20	1.384485
C17	H35	1.081555
C18	H36	1.081651
C18	C20	1.387535
C19	H37	1.078860
C20	H38	1.081480
C21	C24	1.387845
C21	H39	1.080924
C22	C24	1.383513
C22	H40	1.081330
C23	H41	1.077298

Total SCF energy

	Value	Units
Total Energy	-1413.88155319	Eh
Nuclear Repulsion	2218.80900204	Eh
Electronic Energy	-3632.69055523	Eh
One Electron Energy	-6316.54285016	Eh
Two Electron Energy	2683.85229493	Eh
Potential Energy	-2822.97680184	Eh
Kinetic Energy	1409.09524865	Eh
Virial Ratio	2.00339672

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	1.95440	0.42683	2.38123
y	14.61525	-9.14162	5.47364
z	8.78345	-10.10743	-1.32397
μ [Debye]			15.54114

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1413.88155319	Eh
Dispersion correction	-0.02884729	Eh
Final Single Point Energy	-1413.91040048	Eh
Nuclear Repulsion	2218.80900204	Eh

Report data

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