isoflucypram_CONF107_octanol

Title:	isoflucypram_CONF107_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/422368
Program:	Orca 4.2.1 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C19H21ClF3N3O
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

48
isoflucypram_CONF107_octanol
Cl	3.000880	-2.909305	-0.946520
F	-3.598253	1.797441	1.114896
F	-0.872037	-2.791644	1.059104
F	-1.777144	-2.930284	-0.915178
O	-0.338764	-0.113752	2.171969
N	-0.342433	1.021345	0.219548
N	-4.502113	-0.286869	0.731885
N	-4.115280	-1.548648	0.571616
C	-1.022606	1.456114	-0.968021
C	-0.314611	1.375872	-2.285548
C	-1.467806	0.471876	-1.998122
C	0.935190	1.643527	0.512476
C	-0.910996	0.221178	1.148445
C	2.142281	0.871900	0.018975
C	3.366135	1.529455	-0.178945
C	-2.297637	-0.238914	0.876941
C	3.502697	3.022038	0.045783
C	2.047926	-0.495490	-0.215035
C	-2.801592	-1.536856	0.657181
C	4.448389	0.786177	-0.640631
C	-3.443212	0.506393	0.916060
C	3.148617	-1.204459	-0.664345
C	4.887786	3.443460	0.527097
C	3.129987	3.778585	-1.231472
C	4.357745	-0.574375	-0.888621
C	-2.065405	-2.804069	0.415163
C	-5.898830	0.084079	0.762872
H	-1.646790	2.333921	-0.829642
H	0.671043	0.930503	-2.315082
H	-0.452003	2.204974	-2.967068
H	-2.418660	0.653629	-2.481417
H	-1.247516	-0.572859	-1.828367
H	1.021822	1.801210	1.589618
H	0.909724	2.634294	0.060982
H	2.802695	3.317247	0.831631
H	1.117902	-1.023161	-0.056123
H	5.400509	1.269767	-0.816055
H	4.877711	4.498969	0.803099
H	5.202793	2.877181	1.404790
H	5.652227	3.324781	-0.242625
H	2.128973	3.525425	-1.586437
H	3.156710	4.857488	-1.067871
H	3.828824	3.545665	-2.037551
H	5.217260	-1.124417	-1.246824
H	-2.632934	-3.682803	0.723145
H	-6.086433	0.922041	0.095720
H	-6.476237	-0.769856	0.423762
H	-6.208457	0.346307	1.772877

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	C22	1.734344
F2	C21	1.315438
F3	C26	1.356076
F4	C26	1.367052
O5	C13	1.219520
N6	C13	1.351437
N6	C9	1.435959
N6	C12	1.450944
N7	C27	1.445469
N7	N8	1.329441
N7	C21	1.335835
N8	C19	1.316524
C9	H28	1.085956
C9	C10	1.497856
C9	C11	1.492661
C10	H29	1.082007
C10	H30	1.082015
C10	C11	1.493212
C11	H31	1.082003
C11	H32	1.081118
C12	H33	1.092064
C12	C14	1.515262
C12	H34	1.089089
C13	C16	1.485992
C14	C18	1.390474
C14	C15	1.403342
C15	C20	1.391722
C15	C17	1.515571
C16	C19	1.409581
C16	C21	1.367244
C17	H35	1.093027
C17	C23	1.525690
C17	C24	1.530574
C18	H36	1.081034
C18	C22	1.384210
C19	C26	1.485386
C20	C25	1.385935
C20	H37	1.082204
C22	C25	1.381773
C23	H38	1.091044
C23	H39	1.090984
C23	H40	1.091296
C24	H42	1.091564
C24	H41	1.091842
C24	H43	1.091965
C25	H44	1.081490
C26	H45	1.090466
C27	H47	1.085173
C27	H46	1.087413
C27	H48	1.088459

Solvation input


CPCM Dielectric	-0.03307299Eh
Parameters:
Epsilon	9.8629
Refrac	1.0000
Epsilon function type	CPCM
Radii (Å):
Cl	2.3800
F	1.7300
O	1.6280
N	1.8900
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-1736.01002143	Eh
Nuclear Repulsion	2811.99399149	Eh
Electronic Energy	-4548.00401292	Eh
One Electron Energy	-7974.29223294	Eh
Two Electron Energy	3426.28822002	Eh
Potential Energy	-3466.17309519	Eh
Kinetic Energy	1730.16307375	Eh
Virial Ratio	2.00337942
Dispersion correction	-0.028205618	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	15.11044	-16.96966	-1.85922
y	37.84974	-34.84710	3.00264
z	-8.95375	7.81378	-1.13998
μ [Debye]			9.43281

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1736.01002143	Eh
Final Single Point Energy	-1736.03822705
CPCM Dielectric	-0.03307299	Eh
Nuclear Repulsion	2811.99399149	Eh
Dispersion correction	-0.028205618	Eh

Report data

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