fenbuconazole_CONF21_octanol

Title:	fenbuconazole_CONF21_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/465512
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_CONF21_octanol
Cl	-3.654363	-3.819963	-0.773449
N	0.199705	3.206487	-0.619863
N	-0.416951	3.858679	0.380865
N	-1.424551	4.214260	-1.513062
N	-0.812360	0.117733	-1.570559
C	0.982073	0.939051	0.142276
C	0.381509	1.002777	1.566402
C	1.350502	2.356905	-0.377959
C	2.265474	0.115643	0.091248
C	0.202405	-0.344819	2.266077
C	-0.763144	-1.257284	1.564730
C	-0.013638	0.415517	-0.798078
C	2.449463	-0.914913	-0.823727
C	3.300812	0.428472	0.970290
C	-2.121004	-0.946901	1.521165
C	-0.326601	-2.398994	0.901803
C	3.642112	-1.626053	-0.854437
C	4.491934	-0.280072	0.936083
C	-0.402061	3.413569	-1.771020
C	4.666633	-1.312258	0.024182
C	-3.015165	-1.729572	0.811189
C	-1.206464	-3.195968	0.182913
C	-1.408842	4.468543	-0.181164
C	-2.545060	-2.846368	0.135892
H	-0.578656	1.520328	1.528355
H	1.038258	1.628544	2.173186
H	1.988061	2.860147	0.346467
H	1.892271	2.276894	-1.318237
H	-0.157644	-0.131117	3.275389
H	1.167489	-0.840330	2.383472
H	1.667689	-1.182523	-1.523222
H	3.189056	1.226349	1.694376
H	-2.491943	-0.071918	2.042510
H	0.721334	-2.671705	0.933362
H	3.764471	-2.427757	-1.571128
H	5.284271	-0.024356	1.627487
H	-0.113585	3.016532	-2.731058
H	5.595521	-1.867006	0.000010
H	-4.065150	-1.470478	0.784311
H	-0.845965	-4.074903	-0.334792
H	-2.126005	5.096177	0.320871
H	-2.089640	4.564011	-2.194645

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	1.733592
N2	C8	1.450738
N2	N3	1.344275
N2	C19	1.315358
N3	C23	1.292926
N4	H42	1.014507
N4	C19	1.324060
N4	C23	1.356045
N5	C12	1.150373
C6	C8	1.554572
C6	C9	1.525688
C6	C7	1.546891
C6	C12	1.466218
C7	H26	1.091371
C7	C10	1.528934
C7	H25	1.091432
C8	H27	1.088360
C8	H28	1.088135
C9	C14	1.393737
C9	C13	1.390351
C10	H30	1.091192
C10	H29	1.092710
C10	C11	1.502253
C11	C16	1.390519
C11	C15	1.393564
C13	C17	1.388911
C13	H31	1.082626
C14	H32	1.083235
C14	C18	1.386354
C15	H33	1.083970
C15	C21	1.384256
C16	C22	1.387851
C16	H34	1.083298
C17	C20	1.385670
C17	H35	1.082288
C18	H36	1.082233
C18	C20	1.388341
C19	H37	1.078207
C20	H38	1.082203
C21	C24	1.387176
C21	H39	1.081814
C22	C24	1.384294
C22	H40	1.081899
C23	H41	1.077166

Solvation input


CPCM Dielectric	-0.11647109Eh
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	-1413.99149378	Eh
Nuclear Repulsion	2125.56902395	Eh
Electronic Energy	-3539.56051773	Eh
One Electron Energy	-6130.51296016	Eh
Two Electron Energy	2590.95244243	Eh
Potential Energy	-2823.01982705	Eh
Kinetic Energy	1409.02833327	Eh
Virial Ratio	2.00352240

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	18.18343	-17.37687	0.80656
y	12.75192	-4.87736	7.87456
z	7.56830	-8.89324	-1.32494
μ [Debye]			20.40017

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1413.99149378	Eh
Dispersion correction	-0.0248169	Eh
Final Single Point Energy	-1414.01631068	Eh
CPCM Dielectric	-0.11647109	Eh
Nuclear Repulsion	2125.56902395	Eh

Report data

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