isoflucypram_CONF70_octanol

Title:	isoflucypram_CONF70_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/422357
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_CONF70_octanol
Cl	3.012398	0.302038	3.286197
F	-0.867921	-1.849665	2.006809
F	-5.321977	0.810278	-0.475245
F	-3.789414	0.237369	-1.932341
O	-0.908851	1.373631	-0.712005
N	0.076384	-0.641427	-0.958286
N	-3.117453	-1.396362	1.959506
N	-4.010179	-0.691388	1.262056
C	0.044488	-2.073163	-0.877296
C	-1.173709	-2.821026	-1.313942
C	0.059043	-2.856493	-2.154642
C	1.219442	-0.019633	-1.596125
C	-0.891241	0.173686	-0.475899
C	2.252906	0.523250	-0.630382
C	3.306990	1.317379	-1.107501
C	-1.952573	-0.408656	0.366598
C	3.391043	1.714559	-2.566866
C	2.179715	0.218339	0.723013
C	-3.324705	-0.087004	0.320276
C	4.246265	1.787546	-0.195406
C	-1.895342	-1.251136	1.445973
C	3.134220	0.700832	1.602550
C	2.629634	3.024050	-2.787588
C	4.820108	1.827787	-3.088621
C	4.176166	1.490377	1.157079
C	-3.986469	0.779390	-0.693448
C	-3.502424	-2.191400	3.103930
H	0.618997	-2.502912	-0.062959
H	-2.012584	-2.251246	-1.691824
H	-1.451235	-3.698007	-0.743756
H	0.658926	-3.756639	-2.177574
H	0.037569	-2.304876	-3.086303
H	0.869645	0.772932	-2.257241
H	1.685420	-0.769565	-2.236704
H	2.905335	0.940033	-3.165694
H	1.377724	-0.396401	1.107647
H	5.064889	2.408494	-0.535066
H	3.103137	3.843684	-2.243138
H	2.612389	3.291857	-3.845635
H	1.594544	2.960881	-2.446184
H	5.360927	2.667929	-2.650578
H	5.394565	0.920705	-2.896069
H	4.808823	1.986859	-4.167742
H	4.921731	1.871424	1.841450
H	-3.611323	1.800904	-0.710003
H	-3.385881	-3.253321	2.896001
H	-2.908155	-1.923073	3.974444
H	-4.546520	-1.983930	3.314203

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	1.734516
F2	C21	1.314674
F3	C26	1.353569
F4	C26	1.366555
O5	C13	1.223080
N6	C13	1.354033
N6	C9	1.434380
N6	C12	1.449154
N7	C21	1.333552
N7	N8	1.334311
N7	C27	1.445681
N8	C19	1.312290
C9	H28	1.085306
C9	C11	1.498476
C9	C10	1.494645
C10	H29	1.082199
C10	H30	1.082233
C10	C11	1.492552
C11	H31	1.081965
C11	H32	1.082929
C12	H34	1.090814
C12	H33	1.089767
C12	C14	1.515067
C13	C16	1.474906
C14	C15	1.403345
C14	C18	1.389246
C15	C17	1.514782
C15	C20	1.391119
C16	C19	1.410089
C16	C21	1.370437
C17	C23	1.530761
C17	C24	1.525541
C17	H35	1.092885
C18	H36	1.081221
C18	C22	1.384725
C19	C26	1.488693
C20	C25	1.386520
C20	H37	1.082169
C22	C25	1.381114
C23	H39	1.091550
C23	H38	1.091985
C23	H40	1.091768
C24	H43	1.090841
C24	H41	1.090965
C24	H42	1.090814
C25	H44	1.081401
C26	H45	1.088347
C27	H46	1.088344
C27	H48	1.085078
C27	H47	1.087635

Solvation input


CPCM Dielectric	-0.03012717Eh
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	-1736.01260475	Eh
Nuclear Repulsion	2777.05590171	Eh
Electronic Energy	-4513.06850646	Eh
One Electron Energy	-7903.76733897	Eh
Two Electron Energy	3390.69883251	Eh
Potential Energy	-3466.18168972	Eh
Kinetic Energy	1730.16908497	Eh
Virial Ratio	2.00337743
Dispersion correction	-0.026614776	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	26.65937	-25.23617	1.42321
y	0.84977	-2.96300	-2.11324
z	-24.54884	24.48688	-0.06196
μ [Debye]			6.47790

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1736.01260475	Eh
Final Single Point Energy	-1736.03921953
CPCM Dielectric	-0.03012717	Eh
Nuclear Repulsion	2777.05590171	Eh
Dispersion correction	-0.026614776	Eh

Report data

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