tolprocarb_CONF143_gas

Title:	tolprocarb_CONF143_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/399924
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_CONF143_gas
F	-0.261276	-5.741076	0.130570
F	-0.251078	-4.493636	-1.628985
F	1.465935	-4.527320	-0.335816
O	-0.049704	-2.201015	-0.042552
O	1.333615	-1.867046	1.718286
O	-0.304919	1.522475	-1.712789
N	1.307299	-0.458144	-0.065771
N	0.712501	2.399124	0.103837
C	2.266809	0.487783	0.465706
C	3.717115	-0.004990	0.301782
C	2.019132	1.852289	-0.178429
C	4.698229	0.858485	1.089151
C	4.143072	-0.137864	-1.155779
C	0.917253	-1.533737	0.637492
C	-0.359505	2.199006	-0.700634
C	-1.627670	2.857972	-0.272467
C	-2.831345	2.300282	-0.695351
C	-1.663730	4.015296	0.498055
C	-4.080313	4.026720	0.447439
C	-0.469619	-3.436967	0.472177
C	-4.035791	2.870895	-0.330077
C	-2.874932	4.589320	0.851386
C	-5.393115	4.657298	0.804826
C	0.132711	-4.556307	-0.352318
H	2.079880	0.582250	1.541431
H	3.734842	-1.001444	0.751554
H	2.767469	2.560081	0.180093
H	2.134011	1.797508	-1.261377
H	4.382781	0.982445	2.126882
H	5.685762	0.396913	1.105060
H	4.821706	1.852580	0.654363
H	4.246679	0.832780	-1.645511
H	5.112180	-0.632877	-1.224947
H	3.435368	-0.733337	-1.733119
H	0.843176	-0.247476	-0.938047
H	0.558994	2.788370	1.017775
H	-2.814786	1.411363	-1.311242
H	-0.748018	4.506655	0.804172
H	-1.557278	-3.484074	0.392194
H	-0.189475	-3.563685	1.519592
H	-4.961398	2.413660	-0.658974
H	-2.880090	5.495918	1.444132
H	-5.819306	5.181073	-0.052903
H	-6.122171	3.910889	1.120449
H	-5.288289	5.381917	1.610960

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	1.338687
F2	C24	1.334579
F3	C24	1.333641
O4	C20	1.403158
O4	C14	1.357470
O5	C14	1.205225
O6	C15	1.218660
N7	C9	1.448415
N7	C14	1.342987
N7	H35	1.010275
N8	C11	1.444295
N8	H36	1.005166
N8	C15	1.355145
C9	C11	1.529095
C9	H25	1.095925
C9	C10	1.540482
C10	H26	1.093403
C10	C13	1.524329
C10	C12	1.525819
C11	H28	1.090401
C11	H27	1.090649
C12	H31	1.092022
C12	H29	1.091677
C12	H30	1.090194
C13	H34	1.090300
C13	H33	1.090409
C13	H32	1.092118
C15	C16	1.491913
C16	C18	1.390828
C16	C17	1.392366
C17	H37	1.081560
C17	C21	1.381924
C18	H38	1.083360
C18	C22	1.386130
C19	C23	1.499601
C19	C21	1.393716
C19	C22	1.390193
C20	C24	1.515096
C20	H39	1.091613
C20	H40	1.091612
C21	H41	1.083506
C22	H42	1.083187
C23	H45	1.088996
C23	H44	1.090077
C23	H43	1.091640

Total SCF energy

	Value	Units
Total Energy	-1257.29326275	Eh
Nuclear Repulsion	2135.38936645	Eh
Electronic Energy	-3392.68262920	Eh
One Electron Energy	-5966.08780216	Eh
Two Electron Energy	2573.40517295	Eh
Potential Energy	-2509.54063287	Eh
Kinetic Energy	1252.24737012	Eh
Virial Ratio	2.00402947
Dispersion correction	-0.020316503	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	7.67732	-8.23252	-0.55519
y	42.71716	-40.72922	1.98795
z	7.13872	-6.29181	0.84692
μ [Debye]			5.67080

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1257.29326275	Eh
Final Single Point Energy	-1257.31357926
Nuclear Repulsion	2135.38936645	Eh
Dispersion correction	-0.020316503	Eh

Report data

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