fenbuconazole_CONF63_gas

Title:	fenbuconazole_CONF63_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/437679
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_CONF63_gas
Cl	5.166227	-0.879404	3.940112
N	-3.254994	0.478565	0.336512
N	-2.820677	0.819635	1.554998
N	-4.200771	2.391517	0.747327
N	-1.098389	-2.825932	-2.280416
C	-1.398545	-0.576945	-0.978309
C	-0.283597	-0.536544	0.088899
C	-2.804923	-0.714150	-0.318571
C	-1.390009	0.622084	-1.916040
C	1.125585	-0.450249	-0.497266
C	2.161541	-0.549663	0.586368
C	-1.220195	-1.822834	-1.731563
C	-1.190430	1.901190	-1.400767
C	-1.657411	0.485624	-3.274108
C	2.701828	-1.780493	0.943500
C	2.572223	0.576939	1.291250
C	-1.257439	3.013606	-2.223895
C	-1.722305	1.599728	-4.098648
C	-4.072714	1.434381	-0.132641
C	-1.524052	2.867456	-3.576835
C	3.624752	-1.891837	1.971079
C	3.493052	0.485703	2.322531
C	-3.414562	1.970134	1.759992
C	4.014628	-0.753490	2.657406
H	-0.368810	-1.438413	0.700693
H	-0.462617	0.293689	0.772299
H	-3.535521	-0.964785	-1.087869
H	-2.791449	-1.526415	0.408297
H	1.244267	0.485785	-1.047485
H	1.276561	-1.253763	-1.223079
H	-0.984542	2.044820	-0.347629
H	-1.808524	-0.495839	-3.706026
H	2.401560	-2.672694	0.406715
H	2.171311	1.549259	1.029551
H	-1.104799	3.997909	-1.802127
H	-1.925794	1.470733	-5.153321
H	-4.538403	1.386325	-1.105209
H	-1.575239	3.736276	-4.219270
H	4.039496	-2.855217	2.233712
H	3.805481	1.370609	2.859542
H	-3.282834	2.521977	2.677484

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	1.728401
N2	C8	1.433271
N2	N3	1.337785
N2	C19	1.342518
N3	C23	1.310866
N4	C23	1.349511
N4	C19	1.306465
N5	C12	1.149905
C6	C8	1.559480
C6	C9	1.522197
C6	C12	1.466779
C6	C7	1.543915
C7	H26	1.090124
C7	C10	1.528669
C7	H25	1.093124
C8	H28	1.090089
C8	H27	1.090143
C9	C13	1.393359
C9	C14	1.390854
C10	H29	1.092239
C10	H30	1.093267
C10	C11	1.502448
C11	C15	1.390826
C11	C16	1.390953
C13	H31	1.082644
C13	C17	1.385460
C14	H32	1.082893
C14	C18	1.387554
C15	C21	1.385678
C15	H33	1.083661
C16	C22	1.385565
C16	H34	1.083800
C17	C20	1.386683
C17	H35	1.081684
C18	H36	1.081842
C18	C20	1.385181
C19	H37	1.079381
C20	H38	1.081754
C21	H39	1.081245
C21	C24	1.385237
C22	H40	1.081227
C22	C24	1.385562
C23	H41	1.078737

Total SCF energy

	Value	Units
Total Energy	-1413.51395430	Eh
Nuclear Repulsion	2034.25145017	Eh
Electronic Energy	-3447.76540448	Eh
One Electron Energy	-5967.78025710	Eh
Two Electron Energy	2520.01485262	Eh
Potential Energy	-2822.25512645	Eh
Kinetic Energy	1408.74117214	Eh
Virial Ratio	2.00338798
Dispersion correction	-0.022668273	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-13.51614	12.99997	-0.51617
y	5.78841	-5.06005	0.72836
z	-14.81807	14.10566	-0.71241
μ [Debye]			2.90308

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1413.5139543	Eh
Final Single Point Energy	-1413.53662258
Nuclear Repulsion	2034.25145017	Eh
Dispersion correction	-0.022668273	Eh

Report data

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