Fluacrypyrim_CONF36_octanol

Title:	Fluacrypyrim_CONF36_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/344739
Program:	Orca 5.0.2 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C20H21F3N2O5
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

51
Fluacrypyrim_CONF36_octanol
F	-4.124772	-2.347416	0.060176
F	-4.048999	-0.701062	1.442300
F	-4.923766	-0.431507	-0.503479
O	0.701572	-1.754144	-1.046378
O	-1.238772	2.344653	-1.443014
O	2.899994	-2.415065	1.204813
O	-0.060113	1.124802	1.753825
O	0.966623	-2.821659	2.246382
N	-0.259213	0.287237	-1.346447
N	-2.497477	0.665196	-0.714968
C	2.524013	-0.067215	-0.791804
C	2.334877	0.183664	0.572675
C	1.926450	-1.226535	-1.550030
C	3.345448	0.781588	-1.529648
C	0.045409	2.941835	-1.737896
C	2.967923	1.287162	1.146572
C	1.442647	-0.633596	1.426699
C	3.976809	1.867105	-0.944621
C	3.783730	2.124787	0.404162
C	-0.354322	-0.964455	-0.965693
C	-0.075830	4.396153	-1.337675
C	0.390491	2.770197	-3.202688
C	-1.320487	1.058910	-1.167139
C	-1.542030	-1.508973	-0.458530
C	-2.582877	-0.617068	-0.385851
C	1.711686	-2.052187	1.677501
C	0.327407	-0.120110	1.978939
C	-3.931627	-1.031495	0.149869
C	3.271322	-3.784080	1.336092
C	-1.197372	1.581582	2.478776
H	1.794413	-0.942579	-2.596773
H	2.606703	-2.079099	-1.533220
H	3.482378	0.595094	-2.588879
H	0.805318	2.458288	-1.118837
H	2.822790	1.482556	2.201970
H	4.607611	2.512307	-1.542609
H	4.263243	2.972328	0.876603
H	-0.323218	4.499880	-0.280355
H	-0.836091	4.914441	-1.924756
H	0.876279	4.900195	-1.504850
H	0.465912	1.721353	-3.487771
H	1.355824	3.235718	-3.405506
H	-0.352650	3.249673	-3.842619
H	-1.608096	-2.544415	-0.158766
H	-0.308682	-0.728735	2.617850
H	3.345783	-4.083099	2.382210
H	2.570821	-4.443092	0.821837
H	4.249949	-3.873805	0.871402
H	-0.938217	1.778826	3.520787
H	-2.014213	0.859453	2.442855
H	-1.521965	2.508042	2.011336

Atom		x	y	z	BASIS SET
Atom		x	y	z	TYPE	(Primitive) / [Contracted]

MOLECULAR INFO


Multiplicity	1
Charge	0

Bond distances

Atom1	Atom2	Distance
F1	C28	1.333041
F2	C28	1.339156
F3	C28	1.330860
O4	C13	1.425610
O4	C20	1.320996
O5	C23	1.317543
O5	C15	1.446618
O6	C26	1.329357
O6	C29	1.424542
O7	C30	1.423924
O7	C27	1.323123
O8	C26	1.212778
N9	C20	1.311774
N9	C23	1.324361
N10	C25	1.326579
N10	C23	1.320899
C11	C12	1.400184
C11	C14	1.392708
C11	C13	1.508645
C12	C16	1.395641
C12	C17	1.480995
C13	H31	1.092582
C13	H32	1.090822
C14	C18	1.385359
C14	H33	1.084205
C15	C21	1.513247
C15	C22	1.514647
C15	H34	1.092938
C16	C19	1.385038
C16	H35	1.083101
C17	C26	1.465498
C17	C27	1.346253
C18	C19	1.386685
C18	H36	1.082491
C19	H37	1.082340
C20	C24	1.401558
C21	H39	1.091459
C21	H38	1.090819
C21	H40	1.090191
C22	H41	1.089511
C22	H43	1.091635
C22	H42	1.090740
C24	H44	1.079983
C24	C25	1.372640
C25	C28	1.509262
C27	H45	1.087769
C29	H46	1.090559
C29	H47	1.090622
C29	H48	1.087059
C30	H50	1.090867
C30	H49	1.091720
C30	H51	1.087285

Solvation input


CPCM Dielectric	-0.03365394Eh
Parameters:
Epsilon	9.8629
Refrac	1.4295
Epsilon function type	CPCM
Radii (Å):
F	1.7300
O	1.6280
N	1.8900
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-1560.13452008	Eh
Nuclear Repulsion	3306.81605787	Eh
Electronic Energy	-4866.95057795	Eh
One Electron Energy	-8717.44732374	Eh
Two Electron Energy	3850.49674579	Eh
Potential Energy	-3114.13430985	Eh
Kinetic Energy	1553.99978977	Eh
Virial Ratio	2.00394770
Dispersion correction	-0.034010642	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	36.14002	-33.79456	2.34546
y	21.23756	-20.51419	0.72337
z	-6.44723	5.89611	-0.55112
μ [Debye]			6.39411

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1560.13452008	Eh
Final Single Point Energy	-1560.16853072
CPCM Dielectric	-0.03365394	Eh
Nuclear Repulsion	3306.81605787	Eh
Dispersion correction	-0.034010642	Eh

Report data

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