fenbuconazole_CONF9_octanol

Title:	fenbuconazole_CONF9_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/209218
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_CONF9_octanol
Cl	5.151180	0.702552	-0.320142
N	-3.451805	0.697916	0.498566
N	-4.346635	0.220787	-0.369678
N	-4.094792	2.429343	-0.636993
N	-2.428700	-2.571046	-1.111291
C	-1.523779	-0.868386	0.653255
C	-0.794061	-1.729984	1.712078
C	-2.715388	-0.178190	1.366436
C	-0.658769	0.198597	-0.005759
C	0.359934	-2.602749	1.210119
C	1.593643	-1.838516	0.816115
C	-2.048474	-1.796601	-0.351648
C	0.155314	1.002562	0.788451
C	-0.707472	0.440772	-1.372815
C	1.902241	-1.597883	-0.518294
C	2.432325	-1.307142	1.791740
C	0.935330	1.995734	0.220914
C	0.067340	1.443083	-1.941382
C	-3.305011	2.014758	0.322142
C	0.898524	2.217255	-1.149180
C	2.992152	-0.820745	-0.877217
C	3.531492	-0.532816	1.454649
C	-4.705800	1.292565	-1.027350
C	3.794641	-0.287175	0.116969
H	-1.539937	-2.382217	2.172597
H	-0.440420	-1.072365	2.508781
H	-3.398947	-0.918632	1.780225
H	-2.323138	0.412659	2.193518
H	0.024571	-3.230969	0.381063
H	0.606578	-3.290133	2.022842
H	0.203374	0.853035	1.859679
H	-1.341610	-0.154111	-2.018567
H	1.274603	-2.007734	-1.300182
H	2.225136	-1.489744	2.840149
H	1.578440	2.594625	0.852414
H	0.018940	1.612139	-3.009450
H	-2.629564	2.615665	0.910848
H	1.511531	2.991161	-1.592814
H	3.204993	-0.631156	-1.920529
H	4.169814	-0.125311	2.227363
H	-5.443335	1.256181	-1.814277

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	1.735173
N2	C8	1.436339
N2	C19	1.336692
N2	N3	1.334998
N3	C23	1.307761
N4	C23	1.348323
N4	C19	1.309799
N5	C12	1.149519
C6	C8	1.550784
C6	C7	1.547884
C6	C9	1.523481
C6	C12	1.465168
C7	C10	1.531465
C7	H25	1.092619
C7	H26	1.091907
C8	H28	1.089508
C8	H27	1.089371
C9	C13	1.392789
C9	C14	1.389195
C10	C11	1.503772
C10	H29	1.092915
C10	H30	1.092634
C11	C16	1.391973
C11	C15	1.390606
C13	C17	1.384527
C13	H31	1.082681
C14	C18	1.388607
C14	H32	1.083057
C15	C21	1.385884
C15	H33	1.083169
C16	C22	1.386138
C16	H34	1.084174
C17	C20	1.388375
C17	H35	1.082152
C18	C20	1.384844
C18	H36	1.082447
C19	H37	1.078839
C20	H38	1.082367
C21	C24	1.384591
C21	H39	1.081548
C22	C24	1.385271
C22	H40	1.081944
C23	H41	1.079137

Solvation input


CPCM Dielectric	-0.03545633Eh
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	-1413.54025016	Eh
Nuclear Repulsion	2165.17316704	Eh
Electronic Energy	-3578.71341719	Eh
One Electron Energy	-6229.98588502	Eh
Two Electron Energy	2651.27246783	Eh
Potential Energy	-2822.29474137	Eh
Kinetic Energy	1408.75449122	Eh
Virial Ratio	2.00339716
Dispersion correction	-0.027649592	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-9.41783	10.42532	1.00749
y	-3.60532	3.91008	0.30476
z	7.46372	-4.74469	2.71902
μ [Debye]			7.41099

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1413.54025016	Eh
Final Single Point Energy	-1413.56789975
CPCM Dielectric	-0.03545633	Eh
Nuclear Repulsion	2165.17316704	Eh
Dispersion correction	-0.027649592	Eh

Report data

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