fenbuconazole_CONF31_octanol

Title:	fenbuconazole_CONF31_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/466504
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_CONF31_octanol
Cl	-5.585343	0.064736	0.574308
N	0.579410	1.703953	0.186581
N	1.613291	2.404144	0.667320
N	0.486283	3.725284	-0.639931
N	0.744169	-0.274524	-2.819116
C	1.219006	-0.667622	-0.280094
C	0.853341	-2.133837	0.086055
C	0.308425	0.312783	0.498332
C	2.683229	-0.393798	0.058851
C	-0.384333	-2.746500	-0.575055
C	-1.692866	-2.060607	-0.292899
C	0.977583	-0.450085	-1.707299
C	3.105211	-0.566315	1.377877
C	3.602813	0.045046	-0.887288
C	-2.241237	-2.066958	0.988977
C	-2.382281	-1.391290	-1.299799
C	4.416634	-0.298545	1.739469
C	4.917925	0.306678	-0.523526
C	-0.084106	2.533906	-0.606905
C	5.328915	0.139876	0.789033
C	-3.432587	-1.415389	1.265375
C	-3.577204	-0.733276	-1.042708
C	1.535056	3.619762	0.158697
C	-4.092272	-0.749727	0.242227
H	0.763888	-2.187121	1.173053
H	1.709114	-2.753124	-0.184972
H	-0.740427	0.159148	0.260183
H	0.428705	0.163957	1.570440
H	-0.435577	-3.777970	-0.217725
H	-0.230548	-2.813100	-1.653798
H	2.414393	-0.907396	2.139585
H	3.312460	0.190082	-1.920127
H	2.283046	2.009581	1.323047
H	-1.984131	-1.377013	-2.307038
H	4.724950	-0.436169	2.767724
H	5.619511	0.644878	-1.275026
H	-0.976473	2.228876	-1.132461
H	6.352793	0.347292	1.071533
H	-3.843947	-1.432932	2.265935
H	-4.097608	-0.219613	-1.840140
H	2.249043	4.393820	0.390356
H	-1.732718	-2.587795	1.792045

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	1.732885
N2	C8	1.451198
N2	C19	1.326158
N2	N3	1.338016
N3	H33	1.016971
N3	C23	1.320055
N4	C19	1.321293
N4	C23	1.322447
N5	C12	1.149539
C6	C9	1.527682
C6	C12	1.463735
C6	C7	1.554851
C6	C8	1.547998
C7	H25	1.091973
C7	H26	1.090559
C7	C10	1.531097
C8	H28	1.089051
C8	H27	1.086466
C9	C14	1.390467
C9	C13	1.395586
C10	H29	1.092813
C10	C11	1.504101
C10	H30	1.091683
C11	C16	1.391807
C11	C15	1.394259
C13	C17	1.386463
C13	H31	1.083404
C14	C18	1.389350
C14	H32	1.082634
C15	H42	1.083873
C15	C21	1.385732
C16	H34	1.083170
C16	C22	1.388135
C17	H35	1.082270
C17	C20	1.388452
C18	H36	1.082291
C18	C20	1.385477
C19	H37	1.079616
C20	H38	1.082199
C21	C24	1.387488
C21	H39	1.081964
C22	C24	1.384422
C22	H40	1.081928
C23	H41	1.078244

Solvation input


CPCM Dielectric	-0.11265455Eh
Parameters:
Epsilon	9.8629
Refrac	1.4295
Epsilon function type	CPCM
Radii (Å):
Cl	2.3800
N	1.8900
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-1413.97761510	Eh
Nuclear Repulsion	2122.57102776	Eh
Electronic Energy	-3536.54864287	Eh
One Electron Energy	-6120.66962151	Eh
Two Electron Energy	2584.12097864	Eh
Potential Energy	-2822.97822505	Eh
Kinetic Energy	1409.00060995	Eh
Virial Ratio	2.00353229

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	22.41267	-18.74247	3.67020
y	-7.65590	9.39780	1.74190
z	3.72937	-0.72013	3.00924
μ [Debye]			12.85058

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1413.9776151	Eh
Dispersion correction	-0.02523563	Eh
Final Single Point Energy	-1414.00285074	Eh
CPCM Dielectric	-0.11265455	Eh
Nuclear Repulsion	2122.57102776	Eh

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