tolprocarb_CONF13_gas

Title:	tolprocarb_CONF13_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/399929
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_CONF13_gas
F	-0.715920	-4.062153	-1.070421
F	0.236380	-3.871311	0.847765
F	-1.899360	-4.169412	0.731111
O	0.010320	-1.406719	-0.438123
O	0.741194	-0.774050	1.606749
O	0.616652	2.159758	-1.817222
N	1.943331	-0.349223	-0.281946
N	1.125926	2.220203	0.379869
C	2.928618	0.504811	0.339340
C	4.323123	0.224359	-0.234972
C	2.532884	1.990629	0.193074
C	4.712190	-1.238269	-0.047964
C	5.374042	1.135829	0.394721
C	0.893600	-0.832197	0.410825
C	0.253080	2.206852	-0.657363
C	-1.194899	2.273428	-0.297727
C	-1.710963	1.764013	0.891150
C	-2.074190	2.818270	-1.227993
C	-3.952608	2.389960	0.232295
C	-1.100318	-2.057477	0.122744
C	-3.071717	1.819547	1.146139
C	-3.429343	2.885432	-0.958940
C	-5.419252	2.482174	0.531573
C	-0.858318	-3.554394	0.156167
H	2.936829	0.246651	1.401186
H	4.291998	0.441105	-1.311142
H	3.083786	2.590983	0.917585
H	2.804824	2.353894	-0.799104
H	4.742720	-1.501855	1.011427
H	4.011976	-1.915525	-0.534220
H	5.702329	-1.429711	-0.463165
H	5.209191	2.190016	0.172792
H	5.394536	1.019986	1.480850
H	6.367382	0.884385	0.022854
H	1.859904	-0.316091	-1.287216
H	0.774432	2.274210	1.319299
H	-1.068902	1.274345	1.613725
H	-1.686625	3.188647	-2.167353
H	-1.960983	-1.847894	-0.513968
H	-1.318205	-1.703180	1.131441
H	-3.454741	1.403516	2.070297
H	-4.095199	3.323105	-1.692935
H	-5.640269	3.370781	1.126272
H	-6.012474	2.546266	-0.379775
H	-5.769636	1.619418	1.097655

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	1.335146
F2	C24	1.333082
F3	C24	1.338871
O4	C20	1.404128
O4	C14	1.353134
O5	C14	1.206997
O6	C15	1.216419
N7	C9	1.444355
N7	H35	1.009270
N7	C14	1.347268
N8	C15	1.355688
N8	H36	1.004487
N8	C11	1.437751
C9	C11	1.544556
C9	C10	1.533992
C9	H25	1.092809
C10	C12	1.525000
C10	H26	1.098221
C10	C13	1.526998
C11	H28	1.091022
C11	H27	1.090337
C12	H29	1.092117
C12	H30	1.088770
C12	H31	1.090604
C13	H33	1.092481
C13	H32	1.089834
C13	H34	1.090061
C15	C16	1.493457
C16	C17	1.392571
C16	C18	1.391187
C17	C21	1.385552
C17	H37	1.083574
C18	C22	1.383235
C18	H38	1.081565
C19	C21	1.391564
C19	C23	1.499705
C19	C22	1.392243
C20	C24	1.516721
C20	H39	1.090904
C20	H40	1.091087
C21	H41	1.083447
C22	H42	1.083361
C23	H43	1.091851
C23	H44	1.089300
C23	H45	1.089755

Total SCF energy

	Value	Units
Total Energy	-1257.29209547	Eh
Nuclear Repulsion	2228.73011228	Eh
Electronic Energy	-3486.02220775	Eh
One Electron Energy	-6152.68822710	Eh
Two Electron Energy	2666.66601935	Eh
Potential Energy	-2509.54907402	Eh
Kinetic Energy	1252.25697855	Eh
Virial Ratio	2.00402083
Dispersion correction	-0.023155329	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	16.70647	-16.82393	-0.11746
y	30.29203	-29.26146	1.03057
z	2.65058	-2.15360	0.49698
μ [Debye]			2.92347

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1257.29209547	Eh
Final Single Point Energy	-1257.3152508
Nuclear Repulsion	2228.73011228	Eh
Dispersion correction	-0.023155329	Eh

Report data

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