fluridone_CONF9_gas

Title:	fluridone_CONF9_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/358148
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_CONF9_gas
H	-5.218654	0.193031	1.032588
C	-4.170741	0.378052	0.844915
C	-3.437188	-0.451371	0.008633
C	-4.081051	-1.620760	-0.675127
C	-2.089084	-0.208539	-0.222564
C	-1.457508	0.882469	0.369560
C	-2.201658	1.697698	1.222779
H	-1.715351	2.521022	1.731352
C	-3.543333	1.452198	1.454215
F	-4.000945	-1.509286	-2.007646
F	-5.377198	-1.739705	-0.370290
F	-3.491703	-2.774113	-0.347959
H	-4.102366	2.093474	2.122107
H	-1.523865	-0.859712	-0.873905
C	-0.045667	1.204515	0.095257
C	0.984113	0.162308	0.139171
C	2.355392	0.663174	-0.011440
C	2.571616	1.972574	-0.286343
C	0.292810	2.487811	-0.184813
O	0.721897	-1.017285	0.305538
N	1.572698	2.888704	-0.382963
H	-0.459312	3.260936	-0.276576
C	1.875132	4.240951	-0.805890
H	1.045043	4.897025	-0.556629
H	2.049809	4.295417	-1.881001
H	2.759076	4.607581	-0.287047
H	3.570579	2.353520	-0.456699
H	6.574506	-0.276682	1.622577
C	5.735171	-0.619979	1.031981
C	5.769681	-1.866015	0.426176
H	6.639921	-2.500252	0.532181
C	4.675134	-2.298149	-0.309039
H	4.692026	-3.271890	-0.780680
C	3.553497	-1.496436	-0.443728
H	2.710895	-1.851059	-1.017972
C	3.512704	-0.234464	0.150150
C	4.613987	0.183235	0.898029
H	4.581769	1.139438	1.406437

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	1.080544
C2	C9	1.385163
C2	C3	1.387591
C3	C5	1.389174
C3	C4	1.499853
C4	F12	1.335887
C4	F10	1.339571
C4	F11	1.336814
C5	H14	1.080622
C5	C6	1.392766
C6	C15	1.473856
C6	C7	1.395113
C7	H8	1.083053
C7	C9	1.383447
C9	H13	1.081588
C15	C19	1.356412
C15	C16	1.465800
C16	O20	1.219785
C16	C17	1.467636
C17	C18	1.355305
C17	C36	1.473512
C18	H27	1.082621
C18	N21	1.358848
C19	H22	1.082511
C19	N21	1.355762
N21	C23	1.448760
C23	H24	1.087020
C23	H26	1.088564
C23	H25	1.090570
H28	C29	1.082192
C29	C37	1.385695
C29	C30	1.385928
C30	H31	1.082040
C30	C32	1.387557
C32	H33	1.082082
C32	C34	1.385263
C34	C36	1.395324
C34	H35	1.079579
C36	C37	1.395213
C37	H38	1.083439

Total SCF energy

	Value	Units
Total Energy	-1162.08909840	Eh
Nuclear Repulsion	1933.84263855	Eh
Electronic Energy	-3095.93173695	Eh
One Electron Energy	-5430.68440086	Eh
Two Electron Energy	2334.75266390	Eh
Potential Energy	-2319.58469570	Eh
Kinetic Energy	1157.49559730	Eh
Virial Ratio	2.00396848
Dispersion correction	-0.016148556	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	32.52798	-31.33930	1.18868
y	21.00201	-17.77206	3.22995
z	4.87367	-4.97062	-0.09695
μ [Debye]			8.75168

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1162.0890984	Eh
Final Single Point Energy	-1162.10524696
Nuclear Repulsion	1933.84263855	Eh
Dispersion correction	-0.016148556	Eh

Report data

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