fluindapyr_CONF22_water

Title:	fluindapyr_CONF22_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/422588
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_CONF22_water
F	4.738101	1.844683	-0.704499
F	-2.087103	-2.137106	-1.242437
F	-2.458444	-0.441782	-2.559032
O	-1.301365	2.180788	0.806192
N	-0.519485	0.260225	-0.105046
N	-4.977486	0.275625	0.868290
N	-4.794526	-0.566813	-0.138550
C	4.155367	-0.761301	0.661152
C	3.237292	-1.984072	0.825793
C	1.807861	-1.457569	0.997589
C	3.191818	0.231149	0.045795
C	1.861770	-0.156468	0.222001
C	4.624691	-0.243909	2.024634
C	5.361528	-1.099873	-0.210502
C	0.776914	-2.499915	0.582112
C	0.828195	0.652301	-0.244340
C	3.463657	1.436988	-0.564439
C	1.139142	1.846863	-0.891882
C	2.454098	2.249407	-1.045063
C	-1.505809	1.060760	0.357906
C	-2.871024	0.508145	0.327859
C	-3.527806	-0.448473	-0.480736
C	-3.865444	0.949307	1.177066
C	-3.051643	-1.244888	-1.636122
C	-6.268521	0.399248	1.510405
H	3.546321	-2.627697	1.650728
H	3.275307	-2.585784	-0.088055
H	1.634297	-1.206799	2.051158
H	5.186587	0.685646	1.924705
H	3.787130	-0.055247	2.698330
H	5.278057	-0.975995	2.503183
H	5.061410	-1.352917	-1.228479
H	6.081851	-0.285080	-0.260371
H	5.880341	-1.965662	0.204408
H	0.757115	-2.637326	-0.500474
H	-0.228481	-2.269525	0.932135
H	1.035211	-3.463063	1.024406
H	0.352253	2.468532	-1.294785
H	2.689393	3.180678	-1.542583
H	-0.739395	-0.696869	-0.324785
H	-3.842033	1.676845	1.971868
H	-3.858074	-1.804000	-2.109752
H	-6.970912	-0.251609	1.001452
H	-6.201715	0.105740	2.555192
H	-6.622578	1.425166	1.447815

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	1.345377
F2	C24	1.371633
F3	C24	1.359642
O4	C20	1.223610
N5	C16	1.410449
N5	C20	1.352041
N5	H40	1.006317
N6	C23	1.336349
N6	C25	1.447192
N6	N7	1.325482
N7	C22	1.317450
C8	C9	1.537900
C8	C14	1.526183
C8	C11	1.513951
C8	C13	1.532006
C9	C10	1.532968
C9	H26	1.090995
C9	H27	1.094815
C10	H28	1.096822
C10	C12	1.515687
C10	C15	1.523797
C11	C12	1.396540
C11	C17	1.378524
C12	C16	1.392788
C13	H29	1.090773
C13	H30	1.091315
C13	H31	1.091717
C14	H33	1.088687
C14	H32	1.091045
C14	H34	1.091287
C15	H36	1.089227
C15	H35	1.091451
C15	H37	1.090869
C16	C18	1.393907
C17	C19	1.382112
C18	C19	1.383696
C18	H38	1.080739
C19	H39	1.081737
C20	C21	1.473125
C21	C23	1.380090
C21	C22	1.414322
C22	C24	1.481865
C23	H41	1.077761
C24	H42	1.089616
C25	H44	1.087286
C25	H45	1.087098
C25	H43	1.084436

Solvation input


CPCM Dielectric	-0.03429267Eh
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	-1237.13641838	Eh
Nuclear Repulsion	2281.72917668	Eh
Electronic Energy	-3518.86559506	Eh
One Electron Energy	-6228.00164894	Eh
Two Electron Energy	2709.13605389	Eh
Potential Energy	-2469.28867109	Eh
Kinetic Energy	1232.15225272	Eh
Virial Ratio	2.00404509
Dispersion correction	-0.023368272	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	14.99856	-17.06324	-2.06468
y	-11.18790	9.65180	-1.53610
z	16.35860	-15.20580	1.15280
μ [Debye]			7.16745

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1237.13641838	Eh
Final Single Point Energy	-1237.15978665
CPCM Dielectric	-0.03429267	Eh
Nuclear Repulsion	2281.72917668	Eh
Dispersion correction	-0.023368272	Eh

Report data

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