fluindapyr_CONF9_water

Title:	fluindapyr_CONF9_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/422573
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_CONF9_water
F	4.859713	1.743303	-0.649461
F	-2.234123	-1.916080	-1.755601
F	-2.602730	0.029841	-2.665276
O	-0.761900	0.714761	1.703142
N	-0.527384	0.547386	-0.536974
N	-4.784856	0.059191	1.081113
N	-4.753103	-0.452564	-0.141512
C	3.946323	-0.632026	0.950279
C	2.976375	-1.821474	1.054601
C	1.552776	-1.261765	0.925353
C	3.136190	0.314434	0.089986
C	1.777212	-0.006247	0.113851
C	4.172005	0.010145	2.322805
C	5.280514	-1.069513	0.353953
C	0.603200	-2.292414	0.327379
C	0.860414	0.799387	-0.557615
C	3.556427	1.410671	-0.633530
C	1.322148	1.879344	-1.306326
C	2.671272	2.185208	-1.359302
C	-1.254184	0.506987	0.601047
C	-2.689169	0.205968	0.473554
C	-3.498049	-0.372539	-0.532788
C	-3.580341	0.457360	1.497224
C	-3.165662	-0.930595	-1.864797
C	-6.023262	0.130242	1.827641
H	3.117987	-2.390416	1.975319
H	3.162344	-2.505702	0.220147
H	1.178615	-0.973422	1.913457
H	4.762745	0.924122	2.241412
H	3.229963	0.267136	2.810894
H	4.710516	-0.674959	2.980868
H	5.167336	-1.412089	-0.675788
H	6.027021	-0.276505	0.368900
H	5.684400	-1.901769	0.934018
H	0.850811	-2.497620	-0.715179
H	-0.443167	-2.000692	0.371568
H	0.692584	-3.230724	0.877597
H	0.616580	2.496212	-1.848249
H	3.024722	3.027678	-1.938784
H	-1.011385	0.601268	-1.419231
H	-3.429258	0.895604	2.470165
H	-4.044504	-1.324256	-2.373371
H	-5.958704	-0.480231	2.724931
H	-6.235267	1.159117	2.106730
H	-6.826614	-0.241026	1.200793

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	1.345159
F2	C24	1.360467
F3	C24	1.371166
O4	C20	1.224797
N5	H40	1.007739
N5	C20	1.350912
N5	C16	1.410643
N6	C23	1.335119
N6	C25	1.447757
N6	N7	1.325788
N7	C22	1.317065
C8	C9	1.538333
C8	C14	1.525472
C8	C13	1.532039
C8	C11	1.514003
C9	H26	1.091545
C9	C10	1.535126
C9	H27	1.095019
C10	C12	1.511699
C10	H28	1.095211
C10	C15	1.523649
C11	C12	1.396505
C11	C17	1.379061
C12	C16	1.392994
C13	H29	1.091308
C13	H30	1.091659
C13	H31	1.091975
C14	H34	1.091902
C14	H32	1.091116
C14	H33	1.089201
C15	H35	1.091031
C15	H36	1.087170
C15	H37	1.091400
C16	C18	1.392865
C17	C19	1.382082
C18	C19	1.384375
C18	H38	1.082605
C19	H39	1.081888
C20	C21	1.471750
C21	C23	1.380321
C21	C22	1.414808
C22	C24	1.481943
C23	H41	1.077728
C24	H42	1.089027
C25	H44	1.086932
C25	H45	1.084506
C25	H43	1.087186

Solvation input


CPCM Dielectric	-0.03272888Eh
Parameters:
Epsilon	78.3550
Refrac	1.0000
Epsilon function type	CPCM
Radii (Å):
F	1.7300
O	1.5200
N	1.8900
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-1237.13749834	Eh
Nuclear Repulsion	2303.45712749	Eh
Electronic Energy	-3540.59462583	Eh
One Electron Energy	-6271.92304043	Eh
Two Electron Energy	2731.32841461	Eh
Potential Energy	-2469.29527858	Eh
Kinetic Energy	1232.15778024	Eh
Virial Ratio	2.00404146
Dispersion correction	-0.024182953	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	13.23744	-15.77253	-2.53508
y	-9.48800	9.35848	-0.12952
z	17.96487	-17.67955	0.28532
μ [Debye]			6.49270

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1237.13749834	Eh
Final Single Point Energy	-1237.16168129
CPCM Dielectric	-0.03272888	Eh
Nuclear Repulsion	2303.45712749	Eh
Dispersion correction	-0.024182953	Eh

Report data

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