Fluacrypyrim_CONF20_octanol

Title:	Fluacrypyrim_CONF20_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/344746
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_CONF20_octanol
F	-3.176179	-2.692048	0.471071
F	-4.574199	-1.491753	-0.639588
F	-3.327438	-2.921141	-1.660119
O	1.056390	-0.510860	-1.889909
O	-1.851167	2.376058	-0.042495
O	2.176806	2.135637	1.159010
O	1.339501	-2.424092	0.938173
O	0.344543	1.362502	2.173604
N	-0.445008	0.967702	-1.000550
N	-2.598387	0.237408	-0.374083
C	3.247586	-0.046052	-1.009542
C	3.109069	-0.316608	0.358370
C	2.104387	0.469279	-1.835151
C	4.481370	-0.241360	-1.620351
C	-3.084877	2.734676	0.617064
C	4.211577	-0.780156	1.070180
C	1.821879	-0.150940	1.077459
C	5.577376	-0.692941	-0.898590
C	5.440531	-0.965459	0.452715
C	-0.145982	-0.236869	-1.420850
C	-4.138425	3.093449	-0.410631
C	-2.740182	3.889570	1.531933
C	-1.653071	1.149893	-0.480945
C	-1.074476	-1.292403	-1.388931
C	-2.286220	-0.967763	-0.842187
C	1.353758	1.161537	1.530582
C	1.034838	-1.206260	1.350793
C	-3.355190	-2.021300	-0.675134
C	1.789883	3.469667	1.479399
C	0.460257	-3.468496	1.345397
H	1.724466	1.413526	-1.448792
H	2.427110	0.637818	-2.863091
H	4.586493	-0.037293	-2.679388
H	-3.423906	1.886641	1.215397
H	4.105379	-0.990599	2.127389
H	6.529353	-0.836064	-1.393271
H	6.284974	-1.322263	1.028293
H	-4.371116	2.255694	-1.067957
H	-3.820303	3.937879	-1.024946
H	-5.061439	3.378380	0.095649
H	-1.976198	3.605572	2.256798
H	-3.627564	4.193358	2.087540
H	-2.383946	4.756019	0.971656
H	-0.822012	-2.278422	-1.751134
H	0.108904	-1.084859	1.908910
H	1.711697	3.621522	2.556374
H	2.574367	4.111062	1.086235
H	0.842142	3.733572	1.007621
H	0.762374	-4.363464	0.807252
H	-0.576562	-3.237466	1.097640
H	0.542213	-3.651875	2.418128

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	1.340050
F2	C28	1.329536
F3	C28	1.334421
O4	C13	1.435956
O4	C20	1.319388
O5	C23	1.317179
O5	C15	1.444183
O6	C29	1.425480
O6	C26	1.328286
O7	C30	1.424669
O7	C27	1.321435
O8	C26	1.213416
N9	C23	1.327629
N9	C20	1.310366
N10	C23	1.318207
N10	C25	1.330040
C11	C14	1.390488
C11	C13	1.501366
C11	C12	1.401275
C12	C16	1.391788
C12	C17	1.483709
C13	H32	1.090512
C13	H31	1.088676
C14	H33	1.083630
C14	C18	1.387838
C15	C21	1.514872
C15	C22	1.513136
C15	H34	1.091836
C16	H35	1.083169
C16	C19	1.387778
C17	C26	1.465283
C17	C27	1.344561
C18	C19	1.385286
C18	H36	1.082337
C19	H37	1.082443
C20	C24	1.406155
C21	H39	1.091626
C21	H40	1.090624
C21	H38	1.089980
C22	H43	1.091581
C22	H41	1.090759
C22	H42	1.090153
C24	H44	1.080353
C24	C25	1.368446
C25	C28	1.510147
C27	H45	1.087928
C29	H47	1.086913
C29	H46	1.090435
C29	H48	1.091070
C30	H51	1.091374
C30	H49	1.087126
C30	H50	1.090758

Solvation input


CPCM Dielectric	-0.03337406Eh
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	-1560.13692878	Eh
Nuclear Repulsion	3227.03113836	Eh
Electronic Energy	-4787.16806715	Eh
One Electron Energy	-8558.83194511	Eh
Two Electron Energy	3771.66387796	Eh
Potential Energy	-3114.13397746	Eh
Kinetic Energy	1553.99704867	Eh
Virial Ratio	2.00395102
Dispersion correction	-0.030509074	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	16.20192	-15.30707	0.89485
y	25.46803	-25.68064	-0.21261
z	9.84735	-9.99248	-0.14512
μ [Debye]			2.36677

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1560.13692878	Eh
Final Single Point Energy	-1560.16743786
CPCM Dielectric	-0.03337406	Eh
Nuclear Repulsion	3227.03113836	Eh
Dispersion correction	-0.030509074	Eh

Report data

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