flutriafol_CONF39_water

Title:	flutriafol_CONF39_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/208992
Program:	Orca 4.2.1 - RELEASE
Author:	Pla Terrada, Paula
Formula:	C16H13F2N3O
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

35
flutriafol_CONF39_water
F	0.350007	1.108114	-1.753598
F	5.593698	-0.247564	-0.194008
O	-0.187560	-1.091003	1.804613
N	-2.114874	-1.517276	-0.337464
N	-2.780636	-2.114210	0.653411
N	-4.180307	-0.893870	-0.608139
C	0.013213	-0.573821	0.508075
C	-0.679643	-1.566048	-0.446311
C	1.512527	-0.486330	0.241800
C	-0.653723	0.788313	0.351048
C	2.209812	-1.457613	-0.468163
C	2.232650	0.561266	0.812934
C	-0.468141	1.561811	-0.786893
C	-1.541121	1.277756	1.303881
C	3.587215	-1.383382	-0.622869
C	3.608286	0.651229	0.674836
C	-1.098599	2.771607	-0.989663
C	-2.190673	2.491809	1.128923
C	-2.959415	-0.787789	-1.068944
C	4.262109	-0.327472	-0.047072
C	-1.968966	3.240427	-0.016280
C	-4.007310	-1.713904	0.445793
H	-0.423222	-1.345531	-1.480457
H	-0.357400	-2.584927	-0.237271
H	1.699052	-2.294071	-0.925142
H	1.722554	1.336681	1.372044
H	-1.734011	0.701376	2.197803
H	0.291536	-0.543676	2.438349
H	4.121308	-2.139012	-1.183328
H	4.158377	1.470510	1.118193
H	-0.913297	3.333228	-1.895842
H	-2.872364	2.848173	1.889050
H	-2.650426	-0.221762	-1.933576
H	-2.472043	4.186900	-0.160231
H	-4.818988	-2.035462	1.079310

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	C13	1.345260
F2	C20	1.342052
O3	C7	1.410247
O3	H28	0.964739
N4	C8	1.440179
N4	N5	1.334692
N4	C19	1.334340
N5	C22	1.306935
N6	C22	1.346535
N6	C19	1.309264
C7	C8	1.541239
C7	C9	1.525287
C7	C10	1.524752
C8	H24	1.088877
C8	H23	1.088043
C9	C12	1.393639
C9	C11	1.390555
C10	C14	1.391014
C10	C13	1.388398
C11	C15	1.388050
C11	H25	1.081373
C12	C16	1.385474
C12	H26	1.083545
C13	C17	1.379202
C14	C18	1.387967
C14	H27	1.080980
C15	C20	1.379119
C15	H29	1.081825
C16	C20	1.380758
C16	H30	1.081844
C17	C21	1.387374
C17	H31	1.082088
C18	C21	1.386028
C18	H32	1.081430
C19	H33	1.078633
C21	H34	1.081489
C22	H35	1.078686

Solvation input


CPCM Dielectric	-0.03721898Eh
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	-1056.78964358	Eh
Nuclear Repulsion	1820.48124471	Eh
Electronic Energy	-2877.27088829	Eh
One Electron Energy	-5059.74937187	Eh
Two Electron Energy	2182.47848358	Eh
Potential Energy	-2109.43828984	Eh
Kinetic Energy	1052.64864626	Eh
Virial Ratio	2.00393388
Dispersion correction	-0.019577322	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-9.57458	10.45150	0.87692
y	1.74522	-0.59280	1.15243
z	3.88704	-4.05354	-0.16650
μ [Debye]			3.70510

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1056.78964358	Eh
Final Single Point Energy	-1056.8092209
CPCM Dielectric	-0.03721898	Eh
Nuclear Repulsion	1820.48124471	Eh
Dispersion correction	-0.019577322	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License