isoflucypram_CONF18_octanol

Title:	isoflucypram_CONF18_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/422363
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_CONF18_octanol
Cl	3.856619	-2.090300	1.639464
F	-3.831480	-2.113769	-1.361926
F	-1.367649	1.253969	2.334921
F	-0.011917	-0.389258	1.850215
O	-0.584836	-2.184197	-1.305131
N	-0.421281	0.074846	-1.284252
N	-4.131419	-1.535520	0.845293
N	-3.457125	-0.993570	1.855433
C	-0.919221	1.354047	-0.877742
C	-1.257045	2.356858	-1.938950
C	-2.342469	1.728118	-1.129622
C	0.868606	0.067593	-1.967145
C	-0.976473	-1.096738	-0.905453
C	2.009261	0.288810	-0.998213
C	2.647308	1.520449	-0.809683
C	-2.136499	-1.058015	0.021101
C	2.319298	2.768446	-1.603270
C	2.397844	-0.815486	-0.236877
C	-2.267943	-0.694088	1.376686
C	3.662998	1.593816	0.146947
C	-3.363786	-1.604083	-0.244331
C	3.398265	-0.702349	0.705564
C	1.975111	3.948294	-0.696011
C	3.462111	3.121146	-2.554566
C	4.043951	0.506239	0.909836
C	-1.261901	-0.106441	2.298479
C	-5.499530	-1.977839	0.990950
H	-0.462278	1.760831	0.017230
H	-1.171085	2.047306	-2.973266
H	-0.987524	3.388617	-1.753894
H	-2.842369	2.311595	-0.367853
H	-2.979131	1.013392	-1.633612
H	0.845309	0.819917	-2.752225
H	0.992115	-0.890055	-2.467786
H	1.437251	2.578877	-2.214267
H	1.912868	-1.770287	-0.392796
H	4.179470	2.531982	0.309459
H	2.832142	4.282327	-0.108154
H	1.642183	4.800506	-1.291031
H	1.174783	3.698511	0.001996
H	3.206903	3.995543	-3.156530
H	4.381642	3.352377	-2.012675
H	3.679941	2.300952	-3.240638
H	4.831297	0.601081	1.645455
H	-1.368516	-0.476393	3.319057
H	-5.791362	-1.812704	2.022937
H	-6.160932	-1.409401	0.340382
H	-5.588257	-3.038123	0.764114

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	1.734551
F2	C21	1.314358
F3	C26	1.365000
F4	C26	1.357714
O5	C13	1.222984
N6	C9	1.431625
N6	C13	1.350680
N6	C12	1.459522
N7	N8	1.329949
N7	C27	1.445195
N7	C21	1.334632
N8	C19	1.316451
C9	C11	1.492986
C9	H28	1.084087
C9	C10	1.498639
C10	C11	1.492806
C10	H29	1.083061
C10	H30	1.082319
C11	H31	1.081960
C11	H32	1.081748
C12	H34	1.087651
C12	H33	1.087605
C12	C14	1.512898
C13	C16	1.485147
C14	C15	1.399851
C14	C18	1.396459
C15	C20	1.397194
C15	C17	1.514882
C16	C21	1.369262
C16	C19	1.409727
C17	C23	1.527621
C17	C24	1.528196
C17	H35	1.089615
C18	H36	1.082200
C18	C22	1.379071
C19	C26	1.485649
C20	H37	1.083194
C20	C25	1.382009
C22	C25	1.385396
C23	H38	1.091630
C23	H39	1.091401
C23	H40	1.090931
C24	H42	1.092086
C24	H43	1.091267
C24	H41	1.091816
C25	H44	1.081686
C26	H45	1.090784
C27	H48	1.087901
C27	H46	1.085096
C27	H47	1.088032

Solvation input


CPCM Dielectric	-0.02943761Eh
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	-1736.00885757	Eh
Nuclear Repulsion	2854.40940872	Eh
Electronic Energy	-4590.41826629	Eh
One Electron Energy	-8058.97574879	Eh
Two Electron Energy	3468.55748250	Eh
Potential Energy	-3466.17877025	Eh
Kinetic Energy	1730.16991268	Eh
Virial Ratio	2.00337478
Dispersion correction	-0.029460221	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	3.08525	-5.07119	-1.98594
y	32.23454	-30.26705	1.96749
z	-19.95864	19.43277	-0.52587
μ [Debye]			7.23030

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1736.00885757	Eh
Final Single Point Energy	-1736.0383178
CPCM Dielectric	-0.02943761	Eh
Nuclear Repulsion	2854.40940872	Eh
Dispersion correction	-0.029460221	Eh

Report data

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