isoflucypram_CONF65_octanol

Title:	isoflucypram_CONF65_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/422358
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_CONF65_octanol
Cl	3.003774	0.325175	3.297289
F	-0.875220	-1.767783	2.018376
F	-5.428641	0.720259	-0.460786
F	-3.953441	0.075347	-1.947271
O	-1.045189	1.451259	-0.684514
N	0.034726	-0.515552	-0.944591
N	-3.145174	-1.438229	1.942066
N	-4.065072	-0.780336	1.234808
C	0.073902	-1.947587	-0.859960
C	-1.100251	-2.760644	-1.300609
C	0.137188	-2.732827	-2.134507
C	1.157630	0.148968	-1.574874
C	-0.972101	0.250915	-0.461353
C	2.243998	0.592861	-0.616537
C	3.363802	1.284727	-1.104205
C	-2.015047	-0.388322	0.363964
C	3.486167	1.664361	-2.565840
C	2.149392	0.307816	0.740040
C	-3.401804	-0.139876	0.300769
C	4.347398	1.671949	-0.199508
C	-1.926408	-1.226927	1.444007
C	3.150530	0.703616	1.611069
C	2.945053	3.078936	-2.782469
C	4.908325	1.539561	-3.104991
C	4.259320	1.389300	1.154897
C	-4.102163	0.677433	-0.728375
C	-3.502297	-2.252406	3.082283
H	0.664705	-2.345997	-0.041369
H	-1.966314	-2.238669	-1.685996
H	-1.333410	-3.648785	-0.727779
H	0.785690	-3.598759	-2.152055
H	0.089493	-2.185765	-3.067941
H	0.790368	1.002696	-2.145029
H	1.581093	-0.545224	-2.302196
H	2.872143	0.981842	-3.157586
H	1.295039	-0.224645	1.134184
H	5.217503	2.213515	-0.547734
H	2.971422	3.347771	-3.840223
H	1.912184	3.179300	-2.443707
H	3.541554	3.813483	-2.237222
H	5.590729	2.266433	-2.661112
H	5.319276	0.543704	-2.931945
H	4.914523	1.715377	-4.181974
H	5.042297	1.701618	1.832416
H	-3.725991	1.696920	-0.807671
H	-4.569460	-2.141721	3.244447
H	-3.279048	-3.300734	2.894863
H	-2.974101	-1.920403	3.973368

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	1.734385
F2	C21	1.314314
F3	C26	1.353877
F4	C26	1.367601
O5	C13	1.223098
N6	C13	1.354508
N6	C9	1.435068
N6	C12	1.449054
N7	C21	1.333455
N7	N8	1.333885
N7	C27	1.445862
N8	C19	1.312457
C9	H28	1.085297
C9	C11	1.498358
C9	C10	1.494613
C10	H29	1.082149
C10	H30	1.082262
C10	C11	1.492453
C11	H31	1.081989
C11	H32	1.082982
C12	H34	1.090972
C12	H33	1.090325
C12	C14	1.515139
C13	C16	1.475638
C14	C15	1.403731
C14	C18	1.389425
C15	C17	1.515082
C15	C20	1.391359
C16	C19	1.410253
C16	C21	1.370258
C17	C24	1.526038
C17	C23	1.529953
C17	H35	1.092255
C18	H36	1.081103
C18	C22	1.384784
C19	C26	1.489172
C20	C25	1.386384
C20	H37	1.082422
C22	C25	1.381185
C23	H38	1.091701
C23	H40	1.092093
C23	H39	1.091628
C24	H41	1.091351
C24	H43	1.091257
C24	H42	1.091126
C25	H44	1.081493
C26	H45	1.089563
C27	H47	1.088098
C27	H46	1.085074
C27	H48	1.087773

Solvation input


CPCM Dielectric	-0.02997480Eh
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	-1736.01248337	Eh
Nuclear Repulsion	2768.50382936	Eh
Electronic Energy	-4504.51631273	Eh
One Electron Energy	-7886.49872473	Eh
Two Electron Energy	3381.98241200	Eh
Potential Energy	-3466.16953875	Eh
Kinetic Energy	1730.15705538	Eh
Virial Ratio	2.00338433
Dispersion correction	-0.026461181	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	28.55186	-26.95922	1.59264
y	0.73769	-2.80389	-2.06620
z	-24.67513	24.57097	-0.10417
μ [Debye]			6.63625

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1736.01248337	Eh
Final Single Point Energy	-1736.03894456
CPCM Dielectric	-0.0299748	Eh
Nuclear Repulsion	2768.50382936	Eh
Dispersion correction	-0.026461181	Eh

Report data

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