Fluacrypyrim_CONF159_octanol

Title:	Fluacrypyrim_CONF159_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/344760
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_CONF159_octanol
F	-5.005901	-1.775260	-1.338516
F	-4.027430	-3.576981	-0.681281
F	-4.713002	-2.135608	0.761545
O	0.562693	-1.854365	-1.430129
O	-1.734629	1.669208	0.167386
O	4.195588	0.907027	-1.654521
O	1.223419	1.888805	1.771473
O	3.305748	2.955272	-1.608716
N	-0.589212	-0.080877	-0.569763
N	-2.894930	-0.278270	-0.117759
C	2.456471	-1.147646	-0.096661
C	2.909951	-0.012126	0.580672
C	1.761275	-1.066554	-1.428109
C	2.676798	-2.407800	0.457417
C	-2.961283	2.353300	0.514121
C	3.563952	-0.171982	1.803797
C	2.710813	1.361117	0.061213
C	3.323779	-2.552635	1.672645
C	3.768924	-1.426551	2.351473
C	-0.555227	-1.328702	-0.966524
C	-2.740264	3.812464	0.180606
C	-3.291907	2.130615	1.975013
C	-1.766450	0.395344	-0.173046
C	-1.690751	-2.160647	-0.947712
C	-2.829742	-1.550381	-0.505666
C	3.408649	1.844173	-1.133278
C	1.910563	2.235651	0.699181
C	-4.150694	-2.272471	-0.439666
C	4.918284	1.239297	-2.836687
C	0.572650	2.932263	2.488046
H	1.532663	-0.043316	-1.721343
H	2.376702	-1.514592	-2.208510
H	2.339775	-3.292158	-0.070297
H	-3.767065	1.959548	-0.108783
H	3.923713	0.704837	2.327930
H	3.485140	-3.540369	2.084927
H	4.279702	-1.525275	3.300705
H	-3.655659	4.371318	0.376601
H	-2.489567	3.949073	-0.871951
H	-1.946019	4.252725	0.786138
H	-4.226974	2.637294	2.217584
H	-2.515213	2.536686	2.625280
H	-3.422509	1.073984	2.208133
H	-1.639938	-3.190304	-1.268475
H	1.798031	3.257941	0.344215
H	5.488135	0.351294	-3.097375
H	4.248974	1.488073	-3.661007
H	5.606789	2.068101	-2.668780
H	0.050642	3.616361	1.817547
H	1.292540	3.495219	3.083754
H	-0.146191	2.460364	3.152617

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	1.336611
F2	C28	1.332411
F3	C28	1.333353
O4	C20	1.319468
O4	C13	1.434311
O5	C15	1.446681
O5	C23	1.318953
O6	C26	1.330116
O6	C29	1.424854
O7	C30	1.423300
O7	C27	1.319954
O8	C26	1.212918
N9	C23	1.330436
N9	C20	1.309825
N10	C23	1.315401
N10	C25	1.331536
C11	C12	1.397795
C11	C14	1.394107
C11	C13	1.504203
C12	C16	1.396175
C12	C17	1.481651
C13	H32	1.090190
C13	H31	1.088699
C14	H33	1.083585
C14	C18	1.384320
C15	C21	1.513024
C15	H34	1.091941
C15	C22	1.514301
C16	C19	1.384163
C16	H35	1.083030
C17	C27	1.346185
C17	C26	1.465308
C18	H36	1.082420
C18	C19	1.388174
C19	H37	1.082443
C20	C24	1.407800
C21	H40	1.091478
C21	H39	1.090590
C21	H38	1.090266
C22	H43	1.089895
C22	H42	1.091327
C22	H41	1.090832
C24	H44	1.079659
C24	C25	1.365698
C25	C28	1.506879
C27	H45	1.087999
C29	H46	1.086848
C29	H47	1.090582
C29	H48	1.090481
C30	H50	1.090885
C30	H49	1.090895
C30	H51	1.086773

Solvation input


CPCM Dielectric	-0.03552797Eh
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	-1560.13846299	Eh
Nuclear Repulsion	3120.97882250	Eh
Electronic Energy	-4681.11728549	Eh
One Electron Energy	-8346.52433105	Eh
Two Electron Energy	3665.40704556	Eh
Potential Energy	-3114.13473938	Eh
Kinetic Energy	1553.99627640	Eh
Virial Ratio	2.00395251
Dispersion correction	-0.027528099	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	24.99385	-24.43035	0.56350
y	30.83784	-30.35875	0.47909
z	9.94375	-9.25130	0.69244
μ [Debye]			2.57530

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1560.13846299	Eh
Final Single Point Energy	-1560.16599109
CPCM Dielectric	-0.03552797	Eh
Nuclear Repulsion	3120.9788225	Eh
Dispersion correction	-0.027528099	Eh

Report data

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