fenbuconazole_CONF43_octanol

Title:	fenbuconazole_CONF43_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/209232
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_CONF43_octanol
Cl	5.015938	-0.085575	3.871362
N	-3.239224	0.896802	0.380970
N	-2.749211	1.511733	1.461800
N	-4.557904	0.307220	1.998560
N	-2.583926	-2.377600	-0.876596
C	-1.479321	-0.027046	-1.156096
C	-0.346359	0.083744	-0.110894
C	-2.606101	1.012655	-0.905341
C	-0.955853	0.191067	-2.571347
C	0.800410	-0.899156	-0.347703
C	1.870809	-0.724584	0.692077
C	-2.083729	-1.352637	-1.022090
C	-0.300276	1.387313	-2.861027
C	-1.108229	-0.750294	-3.582631
C	2.954179	0.118821	0.464894
C	1.780590	-1.365764	1.924761
C	0.194258	1.632173	-4.132156
C	-0.610161	-0.504988	-4.856268
C	-4.319940	0.182825	0.717299
C	0.043093	0.684406	-5.135672
C	3.925425	0.321309	1.434285
C	2.740686	-1.176017	2.907062
C	-3.568820	1.127842	2.405734
C	3.808173	-0.329715	2.651685
H	-0.758982	-0.074193	0.886608
H	0.031830	1.108082	-0.125136
H	-2.191547	2.015312	-0.986750
H	-3.369721	0.907315	-1.674327
H	1.225519	-0.748647	-1.342014
H	0.425201	-1.925489	-0.319142
H	-0.161269	2.141403	-2.095850
H	-1.612015	-1.689746	-3.393739
H	3.051160	0.628486	-0.486585
H	0.949696	-2.031215	2.128079
H	0.701187	2.566394	-4.335633
H	-0.734620	-1.252560	-5.628835
H	-4.891478	-0.390859	0.003984
H	0.433494	0.873397	-6.127140
H	4.762641	0.977643	1.237682
H	2.655156	-1.685515	3.857603
H	-3.454446	1.457292	3.426966

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	1.733757
N2	C8	1.438354
N2	C19	1.338218
N2	N3	1.336580
N3	C23	1.307724
N4	C23	1.348146
N4	C19	1.309095
N5	C12	1.149745
C6	C8	1.553541
C6	C7	1.545421
C6	C9	1.524640
C6	C12	1.463030
C7	C10	1.528807
C7	H26	1.092016
C7	H25	1.090968
C8	H28	1.088830
C8	H27	1.088027
C9	C13	1.394525
C9	C14	1.389991
C10	C11	1.502455
C10	H30	1.093141
C10	H29	1.091799
C11	C16	1.392394
C11	C15	1.391630
C13	C17	1.385745
C13	H31	1.083268
C14	C18	1.389388
C14	H32	1.082613
C15	C21	1.387097
C15	H33	1.083732
C16	C22	1.386616
C16	H34	1.083766
C17	C20	1.388581
C17	H35	1.082196
C18	C20	1.385448
C18	H36	1.082226
C19	H37	1.079160
C20	H38	1.082192
C21	C24	1.385512
C21	H39	1.081831
C22	C24	1.385992
C22	H40	1.081865
C23	H41	1.079136

Solvation input


CPCM Dielectric	-0.03126673Eh
Parameters:
Epsilon	9.8629
Refrac	1.0000
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	-1413.54523982	Eh
Nuclear Repulsion	2011.90638592	Eh
Electronic Energy	-3425.45162574	Eh
One Electron Energy	-5923.17829583	Eh
Two Electron Energy	2497.72667010	Eh
Potential Energy	-2822.27473455	Eh
Kinetic Energy	1408.72949473	Eh
Virial Ratio	2.00341850
Dispersion correction	-0.021339220	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-9.55376	10.01297	0.45921
y	2.81847	-1.40661	1.41186
z	-19.30367	16.70636	-2.59731
μ [Debye]			7.60428

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1413.54523982	Eh
Final Single Point Energy	-1413.56657904
CPCM Dielectric	-0.03126673	Eh
Nuclear Repulsion	2011.90638592	Eh
Dispersion correction	-0.021339220	Eh

Report data

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