tetflupyrolimet_CONF7_gas

Title:	tetflupyrolimet_CONF7_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/370285
Program:	Orca 5.0.2 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C19H16F4N2O2
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

43
tetflupyrolimet_CONF7_gas
F	-5.669736	-0.556449	2.508971
F	-5.918917	-1.771369	0.755199
F	-4.332972	-2.203998	2.143395
F	4.592545	2.150929	0.722417
O	1.486338	2.321481	-1.592401
O	1.635492	-1.649119	-0.144595
N	0.102104	0.906939	-2.744699
N	2.768535	0.313113	0.112146
C	-0.748655	-0.423582	-0.995204
C	0.439254	0.408353	-0.502420
C	-0.638380	-0.313894	-2.528153
C	0.754489	1.355499	-1.654201
C	-2.067647	0.089176	-0.471816
C	1.675689	-0.440099	-0.167460
C	0.268094	1.467016	-4.057495
C	-2.882423	-0.743262	0.286977
C	-2.499783	1.389218	-0.724898
C	-4.100725	-0.292784	0.780622
C	-3.713726	1.839794	-0.234547
C	-4.520681	1.003159	0.517912
C	4.036373	-0.118503	0.506254
C	-5.001679	-1.210160	1.553126
C	4.971685	0.865940	0.826118
C	4.443777	-1.447456	0.610145
C	6.250774	0.576097	1.238092
C	5.733158	-1.750647	1.024021
C	6.638240	-0.752015	1.340166
H	-0.628429	-1.462650	-0.691052
H	0.191029	0.998118	0.385151
H	-0.106759	-1.172767	-2.951000
H	-1.618509	-0.262320	-3.007249
H	-0.701180	1.697358	-4.502530
H	0.792698	0.773057	-4.718334
H	0.847959	2.383546	-3.986703
H	-1.890011	2.065779	-1.310702
H	2.671216	1.309444	-0.038386
H	-4.032775	2.853273	-0.436822
H	-5.465357	1.367834	0.897600
H	3.756060	-2.241202	0.371248
H	6.928503	1.384961	1.475645
H	6.026562	-2.788911	1.097421
H	7.640097	-0.997290	1.664007
H	-2.550250	-1.752848	0.494105

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	C22	1.336891
F2	C22	1.339018
F3	C22	1.335403
F4	C23	1.343763
O5	C12	1.213484
O6	C14	1.209904
N7	C11	1.444175
N7	C15	1.436897
N7	C12	1.347590
N8	C21	1.396075
N8	C14	1.356400
N8	H36	1.012327
C9	C11	1.540819
C9	H28	1.089323
C9	C13	1.508839
C9	C10	1.531692
C10	H29	1.094176
C10	C12	1.524158
C10	C14	1.536503
C11	H30	1.095027
C11	H31	1.092175
C13	C17	1.393162
C13	C16	1.390173
C15	H33	1.092473
C15	H34	1.086868
C15	H32	1.091149
C16	C18	1.389559
C16	H43	1.082823
C17	H35	1.082923
C17	C19	1.384601
C18	C20	1.387389
C18	C22	1.500020
C19	H37	1.081595
C19	C20	1.384677
C20	H38	1.081464
C21	C24	1.393875
C21	C23	1.395080
C23	C25	1.374700
C24	C26	1.387704
C24	H39	1.077060
C25	H40	1.081670
C25	C27	1.387238
C26	C27	1.384336
C26	H41	1.081418
C27	H42	1.081088

Total SCF energy

	Value	Units
Total Energy	-1393.20422455	Eh
Nuclear Repulsion	2433.64597135	Eh
Electronic Energy	-3826.85019591	Eh
One Electron Energy	-6745.98374171	Eh
Two Electron Energy	2919.13354580	Eh
Potential Energy	-2781.00173247	Eh
Kinetic Energy	1387.79750792	Eh
Virial Ratio	2.00389590
Dispersion correction	-0.020767439	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	21.82251	-21.80208	0.02043
y	5.97669	-5.62824	0.34845
z	-20.16990	19.01974	-1.15016
μ [Debye]			3.05513

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1393.20422455	Eh
Final Single Point Energy	-1393.22499199
Nuclear Repulsion	2433.64597135	Eh
Dispersion correction	-0.020767439	Eh

Report data

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