fluridone_CONF2_gas

Title:	fluridone_CONF2_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/358150
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_CONF2_gas
H	-4.678056	-2.244157	0.320541
C	-3.718015	-1.747585	0.342931
C	-3.559271	-0.474532	-0.181962
C	-4.703151	0.240244	-0.834168
C	-2.312241	0.136676	-0.150821
C	-1.213799	-0.491120	0.430653
C	-1.384810	-1.777181	0.948345
H	-0.550316	-2.295480	1.394339
C	-2.624029	-2.390318	0.902290
F	-4.727144	1.539129	-0.504787
F	-5.887359	-0.273139	-0.489190
F	-4.624468	0.186270	-2.169030
H	-2.741550	-3.384844	1.311073
H	-2.181344	1.112664	-0.601970
C	0.075988	0.217306	0.514265
C	1.339319	-0.481602	0.255830
C	2.522766	0.385415	0.266689
C	2.402371	1.695959	0.590445
C	0.082019	1.537190	0.831503
O	1.401671	-1.680223	0.035377
N	1.211429	2.285174	0.874124
H	-0.831828	2.059199	1.084790
C	1.175219	3.655328	1.344770
H	0.190618	4.079355	1.163903
H	1.902199	4.254471	0.800173
H	1.393868	3.719744	2.411153
H	3.269295	2.341284	0.653980
H	5.961815	-2.706468	0.622768
C	5.607331	-1.783741	0.182515
C	6.432454	-1.058542	-0.665221
H	7.429832	-1.413151	-0.889802
C	5.965517	0.117447	-1.230193
H	6.592215	0.682954	-1.907218
C	4.685962	0.564931	-0.940606
H	4.318015	1.467789	-1.413000
C	3.853835	-0.146381	-0.076662
C	4.327938	-1.338830	0.471141
H	3.699304	-1.916033	1.132450

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	1.081094
C2	C3	1.386137
C2	C9	1.386648
C3	C5	1.389111
C3	C4	1.498245
C4	F12	1.338268
C4	F10	1.340213
C4	F11	1.336009
C5	H14	1.083154
C5	C6	1.392413
C6	C7	1.396855
C6	C15	1.473909
C7	H8	1.078853
C7	C9	1.383373
C9	H13	1.081664
C15	C19	1.357487
C15	C16	1.466720
C16	O20	1.220319
C16	C17	1.467100
C17	C18	1.355300
C17	C36	1.473920
C18	N21	1.358672
C18	H27	1.082607
C19	N21	1.355309
C19	H22	1.082481
N21	C23	1.449186
C23	H24	1.087176
C23	H25	1.088144
C23	H26	1.090472
H28	C29	1.082084
C29	C37	1.384954
C29	C30	1.387587
C30	C32	1.385703
C30	H31	1.082103
C32	C34	1.386133
C32	H33	1.082087
C34	H35	1.083371
C34	C36	1.394561
C36	C37	1.395276
C37	H38	1.079664

Total SCF energy

	Value	Units
Total Energy	-1162.09026026	Eh
Nuclear Repulsion	1923.51146401	Eh
Electronic Energy	-3085.60172427	Eh
One Electron Energy	-5409.76084167	Eh
Two Electron Energy	2324.15911740	Eh
Potential Energy	-2319.58392863	Eh
Kinetic Energy	1157.49366837	Eh
Virial Ratio	2.00397116
Dispersion correction	-0.016100364	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	36.40316	-35.46755	0.93561
y	4.01793	-2.03201	1.98591
z	8.80359	-7.66831	1.13528
μ [Debye]			6.28194

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1162.09026026	Eh
Final Single Point Energy	-1162.10636062
Nuclear Repulsion	1923.51146401	Eh
Dispersion correction	-0.016100364	Eh

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