flutolanil_CONF52_octanol

Title:	flutolanil_CONF52_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/422446
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_CONF52_octanol
F	-2.116366	-1.677603	1.229888
F	-4.159044	-1.406778	1.829865
F	-3.717639	-2.126154	-0.140993
O	4.882956	0.304176	0.337578
O	-1.260902	-1.228361	-1.578504
N	0.151693	0.123109	-0.399178
C	4.814786	1.555451	1.029062
C	-2.183008	0.625422	-0.428201
C	1.410800	-0.447667	-0.624440
C	3.785247	-0.261108	-0.195087
C	-3.276183	0.149254	0.301347
C	2.492655	0.225343	-0.045799
C	-1.057618	-0.271046	-0.857956
C	6.081615	1.644929	1.854869
C	4.692207	2.709674	0.049890
C	1.620989	-1.609494	-1.360192
C	3.999680	-1.429174	-0.931328
C	-2.170336	1.948398	-0.851293
C	-4.338004	0.997107	0.584153
C	2.922298	-2.079630	-1.496672
C	-3.316713	-1.266078	0.800830
C	-3.238647	2.789214	-0.574039
C	-4.323172	2.311753	0.140697
H	3.957852	1.550652	1.711690
H	2.296782	1.127773	0.519707
H	0.149889	0.917762	0.223571
H	6.087814	2.572875	2.426669
H	6.154583	0.818829	2.563195
H	6.970810	1.636791	1.221595
H	3.794994	2.647488	-0.567120
H	5.557132	2.748009	-0.614946
H	4.645700	3.653714	0.594006
H	0.808784	-2.148639	-1.816632
H	5.004821	-1.813915	-1.048408
H	-1.329152	2.323741	-1.420526
H	-5.186930	0.648168	1.155541
H	3.091531	-2.985261	-2.064835
H	-3.219627	3.813964	-0.919928
H	-5.160557	2.958928	0.363512

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	1.339506
F2	C21	1.337248
F3	C21	1.336975
O4	C10	1.344709
O4	C7	1.431253
O5	C13	1.215305
N6	C9	1.400671
N6	C13	1.352135
N6	H26	1.009600
C7	C14	1.514866
C7	H24	1.095600
C7	C15	1.518563
C8	C18	1.389040
C8	C13	1.501615
C8	C11	1.397858
C9	C12	1.399349
C9	C16	1.391169
C10	C17	1.397287
C10	C12	1.389142
C11	C21	1.501430
C11	C19	1.387911
C12	H25	1.082840
C14	H27	1.089990
C14	H29	1.091682
C14	H28	1.090638
C15	H31	1.091591
C15	H32	1.090613
C15	H30	1.090669
C16	C20	1.390345
C16	H33	1.076425
C17	H34	1.082609
C17	C20	1.379659
C18	H35	1.082820
C18	C22	1.387490
C19	C23	1.387504
C19	H36	1.081165
C20	H37	1.082412
C22	C23	1.383839
C22	H38	1.081718
C23	H39	1.081525

Solvation input


CPCM Dielectric	-0.03137272Eh
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	-1162.35397963	Eh
Nuclear Repulsion	1906.60206815	Eh
Electronic Energy	-3068.95604777	Eh
One Electron Energy	-5379.47911872	Eh
Two Electron Energy	2310.52307095	Eh
Potential Energy	-2320.08699750	Eh
Kinetic Energy	1157.73301787	Eh
Virial Ratio	2.00399139
Dispersion correction	-0.016724700	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	40.88908	-40.54954	0.33954
y	24.02858	-20.49039	3.53819
z	-0.58236	1.71338	1.13101
μ [Debye]			9.48103

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1162.35397963	Eh
Final Single Point Energy	-1162.37070433
CPCM Dielectric	-0.03137272	Eh
Nuclear Repulsion	1906.60206815	Eh
Dispersion correction	-0.016724700	Eh

Report data

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