Fluacrypyrim_CONF93_octanol

Title:	Fluacrypyrim_CONF93_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/344715
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_CONF93_octanol
F	-4.751887	-1.302149	-0.804346
F	-3.402960	-2.910125	-0.328730
F	-3.954028	-1.483620	1.186277
O	0.818699	-0.672426	-1.669471
O	-1.896039	2.679809	-0.407925
O	0.674146	-0.863390	1.649626
O	4.616571	-1.583305	-0.680788
O	1.327473	-2.983062	1.380510
N	-0.564043	1.030847	-1.048179
N	-2.739914	0.561414	-0.270853
C	2.406058	0.972295	-0.738432
C	2.793207	0.268465	0.405124
C	1.853148	0.273613	-1.950688
C	2.579830	2.352285	-0.780090
C	-3.116847	3.222446	0.140660
C	3.332816	0.965710	1.483037
C	2.650777	-1.203901	0.502607
C	3.135887	3.035300	0.289580
C	3.508650	2.339501	1.430348
C	-0.349178	-0.247346	-1.228602
C	-3.140234	4.676619	-0.276700
C	-3.141507	3.053002	1.647118
C	-1.755617	1.380236	-0.569520
C	-1.326767	-1.227099	-0.969533
C	-2.502220	-0.731667	-0.483976
C	1.510381	-1.797070	1.205936
C	3.557610	-2.038455	-0.029671
C	-3.657287	-1.621165	-0.109037
C	-0.459503	-1.287988	2.399318
C	5.499880	-2.561102	-1.216427
H	1.499249	1.004766	-2.680551
H	2.627205	-0.323187	-2.434414
H	2.269828	2.900153	-1.662204
H	-3.966217	2.700026	-0.305620
H	3.625671	0.418613	2.370888
H	3.266738	4.108474	0.237241
H	3.935586	2.862883	2.275865
H	-4.052406	5.146786	0.090629
H	-3.127323	4.782838	-1.362183
H	-2.291937	5.225843	0.135564
H	-2.284274	3.542830	2.112593
H	-3.145557	2.004421	1.943661
H	-4.046262	3.509676	2.049859
H	-1.129352	-2.276641	-1.129219
H	3.448485	-3.117257	0.056531
H	-1.070239	-2.006735	1.854362
H	-0.158401	-1.728392	3.351225
H	-1.042321	-0.391800	2.594426
H	5.919641	-3.190437	-0.429327
H	6.307667	-2.022540	-1.706008
H	4.995858	-3.190061	-1.952833

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	1.335431
F2	C28	1.332053
F3	C28	1.335969
O4	C13	1.429740
O4	C20	1.318710
O5	C23	1.317088
O5	C15	1.444220
O6	C26	1.329627
O6	C29	1.423897
O7	C27	1.323825
O7	C30	1.422403
O8	C26	1.212645
N9	C23	1.330803
N9	C20	1.308624
N10	C25	1.331908
N10	C23	1.314729
C11	C14	1.391512
C11	C13	1.504470
C11	C12	1.397491
C12	C16	1.392561
C12	C17	1.482448
C13	H32	1.090562
C13	H31	1.092030
C14	C18	1.385606
C14	H33	1.083691
C15	C22	1.516158
C15	C21	1.513062
C15	H34	1.092482
C16	C19	1.386000
C16	H35	1.083217
C17	C27	1.342440
C17	C26	1.465273
C18	C19	1.387242
C18	H36	1.082388
C19	H37	1.082175
C20	C24	1.408088
C21	H40	1.091429
C21	H39	1.090744
C21	H38	1.089975
C22	H41	1.091534
C22	H43	1.090565
C22	H42	1.089714
C24	H44	1.079820
C24	C25	1.364884
C25	C28	1.505312
C27	H45	1.087728
C29	H47	1.091213
C29	H46	1.089299
C29	H48	1.086691
C30	H50	1.087317
C30	H49	1.091691
C30	H51	1.091752

Solvation input


CPCM Dielectric	-0.03585940Eh
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	-1560.13828029	Eh
Nuclear Repulsion	3195.83709395	Eh
Electronic Energy	-4755.97537424	Eh
One Electron Energy	-8496.41930115	Eh
Two Electron Energy	3740.44392691	Eh
Potential Energy	-3114.16217966	Eh
Kinetic Energy	1554.02389937	Eh
Virial Ratio	2.00393455
Dispersion correction	-0.029140213	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	22.75908	-21.08462	1.67446
y	24.06355	-23.44821	0.61535
z	4.77756	-5.47067	-0.69311
μ [Debye]			4.86466

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1560.13828029	Eh
Final Single Point Energy	-1560.1674205
CPCM Dielectric	-0.0358594	Eh
Nuclear Repulsion	3195.83709395	Eh
Dispersion correction	-0.029140213	Eh

Report data

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