tolprocarb_CONF71_gas

Title:	tolprocarb_CONF71_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/399886
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_CONF71_gas
F	-0.599674	-3.814004	0.621027
F	-2.710541	-3.494445	0.318303
F	-1.356089	-3.468946	-1.363088
O	-0.055658	-1.237522	-0.347828
O	0.642409	-0.802956	1.757516
O	1.001602	2.155389	-1.535316
N	2.001705	-0.489478	-0.047225
N	1.314078	2.085759	0.702192
C	3.011980	0.268211	0.656445
C	4.417607	-0.094757	0.155339
C	2.720464	1.789360	0.601279
C	5.486956	0.648018	0.951907
C	4.615546	0.122267	-1.343104
C	0.851963	-0.839416	0.569754
C	0.535788	2.132541	-0.412300
C	-0.941993	2.126266	-0.188483
C	-1.548982	2.429287	1.026925
C	-1.750937	1.773821	-1.264145
C	-3.738039	2.000347	0.094264
C	-1.328337	-1.623507	0.108058
C	-2.925203	2.366556	1.163203
C	-3.125693	1.705220	-1.120353
C	-5.229615	1.962152	0.241778
C	-1.491200	-3.115984	-0.082404
H	2.950878	-0.045379	1.700487
H	4.536929	-1.164619	0.352981
H	3.245136	2.287189	1.417874
H	3.083918	2.227301	-0.326572
H	5.343984	0.533000	2.027887
H	6.477969	0.262233	0.712350
H	5.497687	1.716222	0.727878
H	5.631102	-0.152490	-1.629853
H	3.947350	-0.492033	-1.947808
H	4.469214	1.162013	-1.639073
H	1.962698	-0.393341	-1.050437
H	0.872658	1.838509	1.572190
H	-0.962252	2.743498	1.881143
H	-1.291383	1.546517	-2.216102
H	-2.074945	-1.096181	-0.489273
H	-1.481853	-1.368420	1.157523
H	-3.375084	2.611997	2.117454
H	-3.734675	1.421250	-1.970256
H	-5.528029	1.555889	1.208047
H	-5.652392	2.966006	0.168406
H	-5.695835	1.356179	-0.533770

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	1.332991
F2	C24	1.338130
F3	C24	1.335286
O4	C20	1.405891
O4	C14	1.350637
O5	C14	1.206657
O6	C15	1.216006
N7	C9	1.445649
N7	H35	1.008562
N7	C14	1.350935
N8	C15	1.360153
N8	C11	1.440818
N8	H36	1.006420
C9	C11	1.549813
C9	C10	1.535787
C9	H25	1.091831
C10	H26	1.094488
C10	C13	1.526961
C10	C12	1.526349
C11	H28	1.088485
C11	H27	1.090845
C12	H31	1.091496
C12	H29	1.091514
C12	H30	1.090103
C13	H33	1.090650
C13	H32	1.090445
C13	H34	1.090909
C15	C16	1.494647
C16	C18	1.391279
C16	C17	1.391932
C17	H37	1.082898
C17	C21	1.384374
C18	C22	1.383957
C18	H38	1.081240
C19	C23	1.499339
C19	C22	1.391892
C19	C21	1.391920
C20	H40	1.090877
C20	C24	1.513370
C20	H39	1.091925
C21	H41	1.083157
C22	H42	1.083436
C23	H43	1.089852
C23	H44	1.091717
C23	H45	1.089054

Total SCF energy

	Value	Units
Total Energy	-1257.28979150	Eh
Nuclear Repulsion	2266.92463355	Eh
Electronic Energy	-3524.21442505	Eh
One Electron Energy	-6228.88524900	Eh
Two Electron Energy	2704.67082395	Eh
Potential Energy	-2509.55157125	Eh
Kinetic Energy	1252.26177975	Eh
Virial Ratio	2.00401514
Dispersion correction	-0.024542187	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	21.64339	-21.67572	-0.03234
y	28.15422	-27.29611	0.85811
z	2.63650	-2.08358	0.55292
μ [Debye]			2.59601

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1257.2897915	Eh
Final Single Point Energy	-1257.31433369
Nuclear Repulsion	2266.92463355	Eh
Dispersion correction	-0.024542187	Eh

Report data

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