flutolanil_CONF54_water

Title:	flutolanil_CONF54_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/422422
Program:	Orca 4.2.1 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C17H16F3NO2
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

39
flutolanil_CONF54_water
F	-4.022725	-2.409582	-0.285752
F	-1.957681	-1.875206	-0.521534
F	-2.804597	-2.075365	1.447503
O	4.184882	0.022681	0.865291
O	-0.566278	-0.035578	1.385704
N	-0.249087	0.908433	-0.667897
C	5.587454	-0.207703	0.679372
C	-2.455153	0.816092	0.230220
C	1.126969	0.758253	-0.883366
C	3.392646	0.313397	-0.187782
C	-3.432200	-0.182117	0.190785
C	2.033936	0.435463	0.116815
C	-0.995401	0.504373	0.381636
C	6.235957	-0.001399	2.031974
C	5.835880	-1.602953	0.136606
C	1.575289	0.968404	-2.190203
C	3.842478	0.506768	-1.490460
C	-2.840368	2.150027	0.199323
C	-4.773753	0.168358	0.127082
C	2.919455	0.839646	-2.474368
C	-3.054434	-1.633720	0.209133
C	-4.183118	2.495310	0.147837
C	-5.148634	1.504113	0.113022
H	5.989743	0.539008	-0.012575
H	1.720355	0.286115	1.137931
H	-0.761612	1.274258	-1.457386
H	5.867882	-0.719483	2.766583
H	7.313769	-0.135445	1.945323
H	6.057251	1.005298	2.410496
H	6.905473	-1.758355	-0.006285
H	5.352489	-1.772438	-0.825898
H	5.477073	-2.360866	0.835053
H	0.872758	1.224198	-2.973539
H	4.884143	0.411538	-1.760792
H	-2.088779	2.927903	0.231885
H	-5.542496	-0.590349	0.083994
H	3.264707	0.996450	-3.487532
H	-4.469211	3.538050	0.134321
H	-6.197234	1.763170	0.068144

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	C21	1.335837
F2	C21	1.339797
F3	C21	1.338293
O4	C7	1.433475
O4	C10	1.349487
O5	C13	1.218132
N6	C9	1.400897
N6	H26	1.009853
N6	C13	1.349729
C7	C15	1.517575
C7	C14	1.514150
C7	H24	1.094625
C8	C18	1.388786
C8	C11	1.397354
C8	C13	1.500324
C9	C12	1.388216
C9	C16	1.397490
C10	C17	1.391658
C10	C12	1.397774
C11	C21	1.500065
C11	C19	1.388040
C12	H25	1.078571
C14	H28	1.089567
C14	H27	1.091226
C14	H29	1.090254
C15	H32	1.091331
C15	H30	1.090228
C15	H31	1.090324
C16	C20	1.379895
C16	H33	1.082865
C17	H34	1.080377
C17	C20	1.389552
C18	H35	1.082145
C18	C22	1.387389
C19	H36	1.080953
C19	C23	1.387435
C20	H37	1.081798
C22	C23	1.384162
C22	H38	1.081360
C23	H39	1.081058

Solvation input


CPCM Dielectric	-0.03790825Eh
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	-1162.34485671	Eh
Nuclear Repulsion	1903.75375129	Eh
Electronic Energy	-3066.09860800	Eh
One Electron Energy	-5374.72121900	Eh
Two Electron Energy	2308.62261100	Eh
Potential Energy	-2320.08608284	Eh
Kinetic Energy	1157.74122613	Eh
Virial Ratio	2.00397639
Dispersion correction	-0.016635658	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	41.05662	-41.19678	-0.14016
y	12.40360	-10.27359	2.13002
z	-1.64239	-0.51405	-2.15644
μ [Debye]			7.71253

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1162.34485671	Eh
Final Single Point Energy	-1162.36149237
CPCM Dielectric	-0.03790825	Eh
Nuclear Repulsion	1903.75375129	Eh
Dispersion correction	-0.016635658	Eh

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