fenbuconazole_CONF3_octanol

Title:	fenbuconazole_CONF3_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/466544
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_CONF3_octanol
Cl	-0.497627	-5.043872	-0.281397
N	1.043680	3.318709	-0.350561
N	2.258928	2.854791	-0.685975
N	1.473261	4.161534	-2.235936
N	-2.371207	2.237937	-0.962531
C	-0.438197	1.595904	0.675148
C	-1.061349	1.251990	2.051075
C	0.388549	2.892910	0.870441
C	0.452029	0.500315	0.093189
C	-2.204122	0.235193	2.043646
C	-1.838804	-1.113778	1.492000
C	-1.526100	1.929797	-0.246155
C	1.497438	0.001910	0.866831
C	0.303217	0.034691	-1.207386
C	-2.327538	-1.544110	0.263998
C	-0.965207	-1.948475	2.184383
C	2.364091	-0.949639	0.355636
C	1.172837	-0.918948	-1.721315
C	0.556882	4.110344	-1.281797
C	2.204828	-1.416219	-0.942718
C	-1.931394	-2.755363	-0.285163
C	-0.555189	-3.159779	1.653475
C	2.508487	3.379580	-1.840434
C	-1.035503	-3.547950	0.411327
H	-1.441745	2.177545	2.489535
H	-0.258140	0.911162	2.705694
H	-0.251040	3.706905	1.207870
H	1.160563	2.730629	1.619536
H	-3.057577	0.640372	1.495875
H	-2.533879	0.132903	3.080386
H	1.649546	0.352957	1.880235
H	-0.497125	0.398349	-1.839513
H	-3.015118	-0.916671	-0.290884
H	-0.579213	-1.644337	3.150531
H	3.166010	-1.328978	0.975662
H	1.034558	-1.273562	-2.734542
H	-0.391593	4.623084	-1.264677
H	2.880368	-2.161381	-1.342242
H	-2.310584	-3.065881	-1.249563
H	0.134535	-3.789448	2.199740
H	3.405181	3.229704	-2.417783
H	1.407714	4.694794	-3.096481

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	1.734059
N2	C19	1.315621
N2	C8	1.449602
N2	N3	1.343335
N3	C23	1.292462
N4	C19	1.323915
N4	C23	1.356306
N4	H42	1.014495
N5	C12	1.149935
C6	C12	1.464178
C6	C7	1.549119
C6	C9	1.526923
C6	C8	1.550443
C7	H26	1.090795
C7	H25	1.092520
C7	C10	1.529661
C8	H27	1.088816
C8	H28	1.087881
C9	C14	1.389405
C9	C13	1.392770
C10	H30	1.092718
C10	H29	1.092066
C10	C11	1.502496
C11	C16	1.392582
C11	C15	1.389977
C13	C17	1.384866
C13	H31	1.083217
C14	C18	1.389169
C14	H32	1.082765
C15	H33	1.083670
C15	C21	1.387675
C16	H34	1.083943
C16	C22	1.384643
C17	H35	1.082314
C17	C20	1.388807
C18	C20	1.385098
C18	H36	1.082359
C19	H37	1.078332
C20	H38	1.082238
C21	C24	1.384165
C21	H39	1.081792
C22	C24	1.387195
C22	H40	1.081946
C23	H41	1.076966

Solvation input


CPCM Dielectric	-0.11711315Eh
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	-1413.99033181	Eh
Nuclear Repulsion	2190.91602177	Eh
Electronic Energy	-3604.90635358	Eh
One Electron Energy	-6261.25625957	Eh
Two Electron Energy	2656.34990599	Eh
Potential Energy	-2823.03651569	Eh
Kinetic Energy	1409.04618388	Eh
Virial Ratio	2.00350886

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	1.73781	0.98692	2.72473
y	16.14931	-8.15554	7.99377
z	6.39689	-7.63976	-1.24287
μ [Debye]			21.69768

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1413.99033181	Eh
Dispersion correction	-0.02775911	Eh
Final Single Point Energy	-1414.01809092	Eh
CPCM Dielectric	-0.11711315	Eh
Nuclear Repulsion	2190.91602177	Eh

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