fluridone_CONF7_gas

Title:	fluridone_CONF7_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/358149
Program:	Orca 5.0.2 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C19H14F3NO
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

38
fluridone_CONF7_gas
H	-5.193026	0.271620	0.910855
C	-4.148032	0.466708	0.707750
C	-3.364681	-0.469836	0.039284
C	-4.006562	-1.745996	-0.416817
C	-2.026811	-0.218463	-0.209198
C	-1.443844	0.981615	0.205135
C	-2.233880	1.903391	0.885748
H	-1.788987	2.817777	1.258801
C	-3.576363	1.652544	1.127972
F	-3.127608	-2.617919	-0.912999
F	-4.916704	-1.515201	-1.373380
F	-4.651574	-2.357226	0.584839
H	-4.172516	2.379465	1.663083
H	-1.424668	-0.948858	-0.726338
C	-0.025860	1.270871	-0.069847
C	0.991165	0.236760	0.145958
C	2.370007	0.685970	-0.068420
C	2.612742	1.947760	-0.497770
C	0.338228	2.503229	-0.503438
O	0.712746	-0.899942	0.490334
N	1.629353	2.860476	-0.717303
H	-0.398643	3.267583	-0.715302
C	1.952957	4.145096	-1.304326
H	2.022214	4.086143	-2.391325
H	2.902520	4.503341	-0.912115
H	1.188800	4.873177	-1.042797
H	3.619799	2.288020	-0.702812
H	6.530839	-0.241025	1.729595
C	5.688321	-0.605523	1.156570
C	5.683159	-1.904013	0.672670
H	6.524450	-2.558825	0.858054
C	4.586024	-2.362728	-0.042816
H	4.571527	-3.376948	-0.420055
C	3.500268	-1.535090	-0.274356
H	2.653315	-1.909858	-0.829819
C	3.498964	-0.222405	0.198735
C	4.602924	0.224919	0.923276
H	4.600256	1.226801	1.335746

Atom		x	y	z	BASIS SET
Atom		x	y	z	TYPE	(Primitive) / [Contracted]

MOLECULAR INFO


Multiplicity	1
Charge	0

Bond distances

Atom1	Atom2	Distance
H1	C2	1.082277
C2	C9	1.381882
C2	C3	1.391977
C3	C5	1.383773
C3	C4	1.499541
C4	F10	1.333794
C4	F11	1.340387
C4	F12	1.339014
C5	H14	1.078650
C5	C6	1.397036
C6	C15	1.473079
C6	C7	1.391784
C7	H8	1.083144
C7	C9	1.387032
C9	H13	1.081738
C15	C19	1.356196
C15	C16	1.466389
C16	O20	1.219919
C16	C17	1.465931
C17	C18	1.354760
C17	C36	1.473452
C18	H27	1.082582
C18	N21	1.359522
C19	H22	1.082637
C19	N21	1.356601
N21	C23	1.448987
C23	H26	1.087398
C23	H24	1.090797
C23	H25	1.088044
H28	C29	1.082152
C29	C37	1.386415
C29	C30	1.385735
C30	H31	1.082089
C30	C32	1.387820
C32	H33	1.082202
C32	C34	1.384724
C34	C36	1.395335
C34	H35	1.079963
C36	C37	1.394197
C37	H38	1.083470

Total SCF energy

	Value	Units
Total Energy	-1162.08930195	Eh
Nuclear Repulsion	1935.75220076	Eh
Electronic Energy	-3097.84150271	Eh
One Electron Energy	-5434.53801669	Eh
Two Electron Energy	2336.69651398	Eh
Potential Energy	-2319.58508463	Eh
Kinetic Energy	1157.49578268	Eh
Virial Ratio	2.00396850
Dispersion correction	-0.016145383	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	32.23886	-30.98212	1.25675
y	21.57785	-18.39732	3.18053
z	1.66911	-2.24209	-0.57298
μ [Debye]			8.81366

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1162.08930195	Eh
Final Single Point Energy	-1162.10544733
Nuclear Repulsion	1935.75220076	Eh
Dispersion correction	-0.016145383	Eh

Report data

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