fluindapyr_CONF30_octanol

Title:	fluindapyr_CONF30_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/422604
Program:	Orca 4.2.1 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C18H20F3N3O
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

45
fluindapyr_CONF30_octanol
F	5.033565	1.864031	0.069053
F	-5.633303	1.537616	-0.921634
F	-3.936618	1.252610	-2.262929
O	-1.344198	1.672268	-0.678959
N	-0.180381	0.091944	0.461692
N	-4.042201	-1.563422	0.904575
N	-4.736756	-0.634646	0.259113
C	4.452979	-1.094387	0.142287
C	3.511354	-2.276242	0.485531
C	2.066978	-1.835438	0.190224
C	3.496433	0.077464	0.199730
C	2.170596	-0.333080	0.259437
C	5.581560	-1.002425	1.169005
C	5.050446	-1.228892	-1.261721
C	1.539112	-2.301808	-1.166953
C	1.126625	0.587203	0.327048
C	3.762402	1.431744	0.160120
C	1.428332	1.947468	0.312966
C	2.747559	2.366868	0.216892
C	-1.318049	0.631753	-0.041753
C	-2.547889	-0.119719	0.236978
C	-3.853235	0.245497	-0.155465
C	-2.732576	-1.304282	0.924985
C	-4.280283	1.429070	-0.955298
C	-4.715785	-2.677663	1.533760
H	3.599549	-2.499232	1.551501
H	3.787667	-3.186412	-0.050977
H	1.400120	-2.228994	0.965226
H	6.129274	-1.946761	1.205389
H	6.302037	-0.221266	0.927405
H	5.195810	-0.808001	2.171353
H	5.693966	-2.109437	-1.320342
H	4.281385	-1.330996	-2.028304
H	5.658667	-0.360772	-1.520861
H	0.528037	-1.937272	-1.356403
H	1.507009	-3.391480	-1.212238
H	2.168064	-1.952773	-1.986568
H	0.650629	2.691598	0.388280
H	2.980724	3.423709	0.200383
H	-0.253972	-0.791078	0.940952
H	-2.044160	-1.969851	1.422481
H	-3.849222	2.366342	-0.609279
H	-5.734062	-2.718721	1.160725
H	-4.209537	-3.607411	1.286220
H	-4.734867	-2.554709	2.615071

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	C17	1.345742
F2	C24	1.357784
F3	C24	1.363504
O4	C20	1.220404
N5	C20	1.356149
N5	C16	1.404164
N5	H40	1.007390
N6	C23	1.335173
N6	N7	1.327273
N6	C25	1.446071
N7	C22	1.314205
C8	C11	1.513775
C8	C13	1.528497
C8	C9	1.549598
C8	C14	1.531763
C9	H26	1.092609
C9	C10	1.538745
C9	H27	1.092062
C10	C15	1.529076
C10	C12	1.507517
C10	H28	1.095543
C11	C17	1.380718
C11	C12	1.389228
C12	C16	1.393330
C13	H30	1.089801
C13	H31	1.091469
C13	H29	1.092284
C14	H33	1.090656
C14	H32	1.092206
C14	H34	1.091201
C15	H37	1.090493
C15	H36	1.091085
C15	H35	1.091353
C16	C18	1.393394
C17	C19	1.381154
C18	C19	1.387619
C18	H38	1.078992
C19	H39	1.082382
C20	C21	1.467960
C21	C22	1.411142
C21	C23	1.382264
C22	C24	1.490955
C23	H41	1.079074
C24	H42	1.088128
C25	H44	1.087196
C25	H45	1.088446
C25	H43	1.085232

Solvation input


CPCM Dielectric	-0.03648476Eh
Parameters:
Epsilon	9.8629
Refrac	1.0000
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	-1237.14474553	Eh
Nuclear Repulsion	2233.88280217	Eh
Electronic Energy	-3471.02754771	Eh
One Electron Energy	-6131.55157418	Eh
Two Electron Energy	2660.52402648	Eh
Potential Energy	-2469.29898713	Eh
Kinetic Energy	1232.15424160	Eh
Virial Ratio	2.00405023
Dispersion correction	-0.022563160	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	31.11473	-30.27900	0.83573
y	-27.64180	24.15007	-3.49172
z	7.86763	-5.24174	2.62589
μ [Debye]			11.30626

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1237.14474553	Eh
Final Single Point Energy	-1237.16730869
CPCM Dielectric	-0.03648476	Eh
Nuclear Repulsion	2233.88280217	Eh
Dispersion correction	-0.022563160	Eh

Report data

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