fluopimomide_CONF4_gas

Title:	fluopimomide_CONF4_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/396841
Program:	Orca 5.0.2 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C15H8ClF7N2O2
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

35
fluopimomide_CONF4_gas
Cl	3.796574	3.063072	-0.216565
F	-2.606473	0.664266	-2.160236
F	-2.561132	0.619164	2.524296
F	-4.633185	-1.107860	2.531564
F	-4.685604	-1.053090	-2.164035
F	5.164656	-2.824412	-1.177983
F	6.565093	-1.363525	-0.439429
F	5.412449	-2.550303	0.938978
O	-5.707766	-2.006269	0.183350
O	-1.572900	2.845208	0.285559
N	-0.205292	1.065640	0.009667
N	1.951777	-0.412516	-0.125693
C	1.012710	1.820308	-0.048829
C	2.190512	0.889164	-0.128497
C	-2.542661	0.670801	0.181172
C	-1.400917	1.655988	0.168841
C	3.496741	1.370273	-0.197640
C	4.278033	-0.875059	-0.228151
C	-3.102999	0.234026	-1.004096
C	-3.081397	0.216272	1.369985
C	4.554385	0.482474	-0.245355
C	-4.700773	-1.115674	0.184511
C	-4.142605	-0.669212	1.377827
C	-4.168804	-0.645900	-1.010928
C	2.951248	-1.274242	-0.173588
C	5.365549	-1.906004	-0.230186
C	-7.006861	-1.436982	0.276562
H	1.114995	2.464419	0.830729
H	1.016881	2.494295	-0.912301
H	-0.120720	0.061547	-0.050719
H	5.568115	0.855162	-0.293716
H	2.677846	-2.323020	-0.167342
H	-7.711296	-2.265179	0.275023
H	-7.223958	-0.786802	-0.574598
H	-7.135172	-0.867667	1.200369

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

MOLECULAR INFO


Multiplicity	1
Charge	0

Bond distances

Atom1	Atom2	Distance
Cl1	C17	1.719252
F2	C19	1.329776
F3	C20	1.328695
F4	C23	1.328228
F5	C24	1.327608
F6	C26	1.334972
F7	C26	1.333031
F8	C26	1.335764
O9	C22	1.344320
O9	C27	1.421416
O10	C16	1.207247
N11	H30	1.009456
N11	C13	1.434041
N11	C16	1.342895
N12	C25	1.320533
N12	C14	1.323395
C13	H28	1.094972
C13	C14	1.503527
C13	H29	1.095381
C14	C17	1.393729
C15	C20	1.382067
C15	C16	1.508086
C15	C19	1.381887
C17	C21	1.381693
C18	C25	1.386608
C18	C26	1.498514
C18	C21	1.385483
C19	C24	1.382120
C20	C23	1.382138
C21	H31	1.081149
C22	C23	1.391001
C22	C24	1.390235
C25	H32	1.083846
C27	H33	1.087263
C27	H35	1.092704
C27	H34	1.092858

Total SCF energy

	Value	Units
Total Energy	-1995.65882484	Eh
Nuclear Repulsion	2625.29295932	Eh
Electronic Energy	-4620.95178416	Eh
One Electron Energy	-7971.69079851	Eh
Two Electron Energy	3350.73901436	Eh
Potential Energy	-3985.31099273	Eh
Kinetic Energy	1989.65216789	Eh
Virial Ratio	2.00301895
Dispersion correction	-0.016009533	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-18.73380	19.13792	0.40412
y	2.60230	-3.07599	-0.47369
z	0.53820	-0.67624	-0.13804
μ [Debye]			1.62109

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1995.65882484	Eh
Final Single Point Energy	-1995.67483437
Nuclear Repulsion	2625.29295932	Eh
Dispersion correction	-0.016009533	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License