flutolanil_CONF9_gas

Title:	flutolanil_CONF9_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/422460
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_CONF9_gas
F	-2.315820	0.574421	-2.534415
F	-1.701625	-1.218924	-1.506097
F	-3.703369	-1.039592	-2.264448
O	4.561755	0.014168	0.051781
O	-0.192231	1.170785	-0.444683
N	-0.134306	-0.340799	1.271872
C	4.337374	0.921533	-1.022542
C	-2.231613	0.587372	0.617793
C	1.222743	-0.669244	1.393239
C	3.537600	-0.482997	0.764829
C	-3.157932	0.229225	-0.362947
C	2.210813	-0.095695	0.595370
C	-0.744387	0.504423	0.398082
C	5.671598	1.589695	-1.292520
C	3.808107	0.200601	-2.252660
C	1.558019	-1.615519	2.356957
C	3.876011	-1.431694	1.730047
C	-2.684220	1.113437	1.821628
C	-4.513317	0.408364	-0.124464
C	2.883798	-1.984235	2.514760
C	-2.712567	-0.359915	-1.674313
C	-4.038567	1.299533	2.050935
C	-4.953378	0.946838	1.074848
H	3.621973	1.692172	-0.710779
H	1.929750	0.635502	-0.142867
H	-0.750583	-0.868644	1.868261
H	5.567707	2.321577	-2.093244
H	6.041188	2.107935	-0.408219
H	6.420475	0.858646	-1.599780
H	2.866590	-0.313778	-2.063384
H	4.531379	-0.535090	-2.607008
H	3.632200	0.915784	-3.056660
H	0.792444	-2.065268	2.978037
H	4.910962	-1.721013	1.851436
H	-1.966709	1.402912	2.579369
H	-5.240276	0.123235	-0.871553
H	3.144604	-2.719808	3.264117
H	-4.374424	1.721087	2.988734
H	-6.012671	1.084451	1.243198

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	1.330476
F2	C21	1.337235
F3	C21	1.338622
O4	C7	1.424018
O4	C10	1.343318
O5	C13	1.207960
N6	C9	1.401495
N6	C13	1.360187
N6	H26	1.007024
C7	C14	1.516404
C7	H24	1.096759
C7	C15	1.520874
C8	C13	1.505654
C8	C18	1.389538
C8	C11	1.395775
C9	C12	1.393498
C9	C16	1.391617
C10	C17	1.395060
C10	C12	1.392510
C11	C19	1.387816
C11	C21	1.505030
C12	H25	1.076401
C14	H28	1.089568
C14	H27	1.089772
C14	H29	1.090714
C15	H32	1.090342
C15	H31	1.090837
C15	H30	1.089434
C16	C20	1.385115
C16	H33	1.083568
C17	H34	1.081464
C17	C20	1.380421
C18	H35	1.082954
C18	C22	1.386171
C19	H36	1.080699
C19	C23	1.386347
C20	H37	1.081953
C22	H38	1.081654
C22	C23	1.383481
C23	H39	1.081379

Total SCF energy

	Value	Units
Total Energy	-1162.33272004	Eh
Nuclear Repulsion	1933.97554726	Eh
Electronic Energy	-3096.30826730	Eh
One Electron Energy	-5433.75767094	Eh
Two Electron Energy	2337.44940364	Eh
Potential Energy	-2320.09803052	Eh
Kinetic Energy	1157.76531048	Eh
Virial Ratio	2.00394502
Dispersion correction	-0.017065445	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	30.94832	-31.89765	-0.94934
y	5.89775	-5.88039	0.01737
z	8.93352	-7.67452	1.25900
μ [Debye]			4.00818

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1162.33272004	Eh
Final Single Point Energy	-1162.34978548
Nuclear Repulsion	1933.97554726	Eh
Dispersion correction	-0.017065445	Eh

Report data

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