tolprocarb_CONF32_gas

Title:	tolprocarb_CONF32_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/399911
Program:	Orca 5.0.2 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C16H21F3N2O3
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

45
tolprocarb_CONF32_gas
F	-1.055403	-3.829205	-0.718909
F	-2.874414	-3.063772	0.154352
F	-1.981417	-2.068193	-1.535091
O	0.274007	-1.500035	-0.073866
O	0.976516	-0.526651	1.828000
O	0.722736	1.807691	-1.894883
N	2.206473	-0.419804	-0.093449
N	1.335239	2.200075	0.248892
C	3.175181	0.544734	0.379860
C	4.572963	0.204732	-0.154055
C	2.739097	1.981555	0.016267
C	5.004361	-1.189135	0.288598
C	5.606114	1.239410	0.285469
C	1.145502	-0.781786	0.659917
C	0.417170	1.971936	-0.729993
C	-1.002904	1.892195	-0.273582
C	-1.464081	2.443126	0.916963
C	-1.898330	1.186582	-1.073298
C	-3.670274	1.533677	0.535355
C	-0.925151	-1.856353	0.574551
C	-2.780818	2.268128	1.311613
C	-3.207308	1.002607	-0.667553
C	-5.087731	1.313533	0.972468
C	-1.707258	-2.710152	-0.398338
H	3.196344	0.454517	1.469467
H	4.526538	0.222253	-1.251024
H	3.311773	2.699666	0.604834
H	2.944289	2.187583	-1.034515
H	5.070150	-1.248326	1.377256
H	4.308583	-1.958802	-0.041577
H	5.987721	-1.434331	-0.113785
H	5.415520	2.229970	-0.126793
H	5.636310	1.328166	1.374028
H	6.602704	0.944166	-0.043154
H	2.120697	-0.537177	-1.092157
H	1.028346	2.091121	1.201523
H	-0.811342	3.036975	1.544736
H	-1.554070	0.770549	-2.009823
H	-1.516147	-0.974671	0.838887
H	-0.742475	-2.430280	1.486764
H	-3.119356	2.709601	2.240739
H	-3.882354	0.432960	-1.295098
H	-5.794106	1.720981	0.247962
H	-5.307627	0.249598	1.072251
H	-5.291052	1.783701	1.933407

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	C24	1.334152
F2	C24	1.338942
F3	C24	1.333972
O4	C20	1.409038
O4	C14	1.346782
O5	C14	1.207505
O6	C15	1.215449
N7	C9	1.446634
N7	H35	1.009233
N7	C14	1.350648
N8	C15	1.361291
N8	H36	1.006757
N8	C11	1.439681
C9	C11	1.544935
C9	H25	1.093540
C9	C10	1.534425
C10	H26	1.098091
C10	C12	1.524766
C10	C13	1.526807
C11	H28	1.090272
C11	H27	1.090895
C12	H30	1.088811
C12	H29	1.092249
C12	H31	1.090427
C13	H33	1.092589
C13	H32	1.089723
C13	H34	1.090116
C15	C16	1.493747
C16	C18	1.392560
C16	C17	1.390542
C17	C21	1.385702
C17	H37	1.082970
C18	C22	1.382714
C18	H38	1.081054
C19	C22	1.394045
C19	C23	1.499572
C19	C21	1.390369
C20	H39	1.093852
C20	H40	1.093113
C20	C24	1.512342
C21	H41	1.082950
C22	H42	1.083512
C23	H45	1.088945
C23	H43	1.090820
C23	H44	1.090994

Total SCF energy

	Value	Units
Total Energy	-1257.29140346	Eh
Nuclear Repulsion	2287.28797503	Eh
Electronic Energy	-3544.57937848	Eh
One Electron Energy	-6269.64262298	Eh
Two Electron Energy	2725.06324450	Eh
Potential Energy	-2509.54458317	Eh
Kinetic Energy	1252.25317971	Eh
Virial Ratio	2.00402333
Dispersion correction	-0.025128747	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	26.18040	-25.79961	0.38079
y	21.79117	-21.29015	0.50102
z	9.79765	-8.86092	0.93674
μ [Debye]			2.86840

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1257.29140346	Eh
Final Single Point Energy	-1257.3165322
Nuclear Repulsion	2287.28797503	Eh
Dispersion correction	-0.025128747	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License