fenbuconazole_CONF95_octanol

Title:	fenbuconazole_CONF95_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/437652
Program:	Orca 4.2.1 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C19H17ClN4
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

41
fenbuconazole_CONF95_octanol
Cl	5.063472	-0.141762	3.844953
N	-3.238187	0.847438	0.438673
N	-4.306399	0.051113	0.531713
N	-3.773241	0.882679	2.539783
N	-2.498123	-2.385114	-0.952891
C	-1.468490	0.009498	-1.134123
C	-0.330074	0.077259	-0.091248
C	-2.572764	1.053642	-0.820636
C	-0.959172	0.290349	-2.544495
C	0.834475	-0.870439	-0.376026
C	1.908259	-0.714959	0.663544
C	-2.057185	-1.328376	-1.052861
C	-1.194152	-0.572682	-3.608788
C	-0.246956	1.465918	-2.779408
C	2.967169	0.166621	0.467641
C	1.844238	-1.412943	1.866479
C	-0.720262	-0.273035	-4.879645
C	0.224487	1.764923	-4.048033
C	-2.932162	1.337115	1.645865
C	-0.008539	0.894281	-5.104173
C	3.941270	0.349603	1.437982
C	2.807515	-1.243473	2.849310
C	-4.591836	0.101234	1.806124
C	3.851207	-0.359676	2.624790
H	-0.735658	-0.144676	0.898220
H	0.034668	1.106095	-0.051362
H	-2.119919	2.043884	-0.811780
H	-3.327575	1.041525	-1.604213
H	1.248068	-0.667518	-1.365625
H	0.480345	-1.904243	-0.389142
H	-1.745911	-1.492729	-3.464391
H	-0.044425	2.161587	-1.974095
H	3.042799	0.721700	-0.460059
H	1.031904	-2.107667	2.045163
H	-0.910006	-0.960976	-5.693187
H	0.777617	2.680997	-4.209049
H	-2.109466	2.014287	1.816406
H	0.363003	1.125536	-6.093872
H	4.760052	1.035276	1.265429
H	2.742703	-1.797498	3.776168
H	-5.426075	-0.440585	2.223957

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	1.733745
N2	C19	1.338188
N2	C8	1.439155
N2	N3	1.335615
N3	C23	1.306947
N4	C19	1.308822
N4	C23	1.348707
N5	C12	1.149398
C6	C7	1.545371
C6	C12	1.463924
C6	C9	1.525592
C6	C8	1.551751
C7	H25	1.092154
C7	C10	1.528203
C7	H26	1.092305
C8	H27	1.088911
C8	H28	1.088062
C9	C14	1.394417
C9	C13	1.390237
C10	H29	1.091578
C10	H30	1.092854
C10	C11	1.502628
C11	C15	1.391708
C11	C16	1.392240
C13	C17	1.389042
C13	H31	1.082486
C14	H32	1.083284
C14	C18	1.386027
C15	C21	1.387053
C15	H33	1.083725
C16	H34	1.083723
C16	C22	1.386571
C17	H35	1.082181
C17	C20	1.385492
C18	C20	1.388434
C18	H36	1.082160
C19	H37	1.079108
C20	H38	1.082140
C21	H39	1.081816
C21	C24	1.385533
C22	C24	1.385929
C22	H40	1.081762
C23	H41	1.078938

Solvation input


CPCM Dielectric	-0.03571340Eh
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	-1413.54370077	Eh
Nuclear Repulsion	2010.26587342	Eh
Electronic Energy	-3423.80957420	Eh
One Electron Energy	-5919.65910495	Eh
Two Electron Energy	2495.84953075	Eh
Potential Energy	-2822.27502470	Eh
Kinetic Energy	1408.73132392	Eh
Virial Ratio	2.00341611
Dispersion correction	-0.021349367	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-8.67389	9.87642	1.20253
y	4.33802	-2.12336	2.21465
z	-18.40400	16.39329	-2.01072
μ [Debye]			8.19459

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1413.54370077	Eh
Final Single Point Energy	-1413.56505014
CPCM Dielectric	-0.0357134	Eh
Nuclear Repulsion	2010.26587342	Eh
Dispersion correction	-0.021349367	Eh

Report data

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