tolprocarb_CONF53_gas

Title:	tolprocarb_CONF53_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/399898
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_CONF53_gas
F	-2.021200	-1.877367	-1.132072
F	-0.872498	-3.691605	-1.005036
F	-2.537774	-3.379114	0.331736
O	0.488676	-1.603985	0.059949
O	1.194786	-0.657220	1.972206
O	0.655513	1.625619	-1.869930
N	2.333208	-0.382767	0.009661
N	1.276786	2.213665	0.218479
C	3.199007	0.678739	0.472187
C	4.665502	0.432373	0.092060
C	2.687667	2.048770	-0.011383
C	4.882257	0.248227	-1.408007
C	5.229022	-0.756202	0.862756
C	1.332704	-0.851360	0.787874
C	0.355970	1.859923	-0.714573
C	-1.060458	1.774092	-0.248809
C	-1.420474	1.520949	1.071192
C	-2.067496	1.884091	-1.204272
C	-3.764790	1.519627	0.478038
C	-0.618054	-2.133129	0.750947
C	-2.755508	1.394843	1.425307
C	-3.395711	1.770822	-0.842158
C	-5.208003	1.357921	0.851197
C	-1.514319	-2.771238	-0.285398
H	3.137284	0.666432	1.562376
H	5.214212	1.329386	0.403518
H	3.234616	2.839102	0.507154
H	2.869326	2.182519	-1.076726
H	4.422556	-0.673888	-1.769064
H	4.487791	1.073249	-2.001827
H	5.947161	0.175717	-1.630109
H	5.134575	-0.618274	1.940717
H	4.704921	-1.675938	0.600078
H	6.286510	-0.901593	0.639175
H	2.211063	-0.481352	-0.987397
H	0.973921	2.392429	1.159559
H	-0.671886	1.367552	1.838918
H	-1.797508	2.057110	-2.237030
H	-1.180657	-1.357410	1.276442
H	-0.314712	-2.888525	1.480822
H	-3.011539	1.187722	2.457326
H	-4.163018	1.869590	-1.600698
H	-5.829044	2.121706	0.383093
H	-5.588510	0.388321	0.524641
H	-5.356294	1.422054	1.928132

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	1.331462
F2	C24	1.333000
F3	C24	1.340831
O4	C14	1.344880
O4	C20	1.407950
O5	C14	1.208037
O6	C15	1.216336
N7	H35	1.009338
N7	C14	1.351371
N7	C9	1.445798
N8	C11	1.438962
N8	H36	1.004647
N8	C15	1.357800
C9	C10	1.534862
C9	H25	1.092004
C9	C11	1.540225
C10	H26	1.096686
C10	C12	1.526792
C10	C13	1.524545
C11	H28	1.088965
C11	H27	1.092089
C12	H29	1.091780
C12	H31	1.090233
C12	H30	1.090361
C13	H33	1.090686
C13	H32	1.090846
C13	H34	1.090600
C15	C16	1.493510
C16	C17	1.391437
C16	C18	1.392528
C17	C21	1.386945
C17	H37	1.083198
C18	H38	1.081396
C18	C22	1.381344
C19	C21	1.389798
C19	C22	1.393641
C19	C23	1.499420
C20	H39	1.092889
C20	H40	1.093324
C20	C24	1.511451
C21	H41	1.083289
C22	H42	1.083466
C23	H44	1.091581
C23	H43	1.090037
C23	H45	1.088987

Total SCF energy

	Value	Units
Total Energy	-1257.29163154	Eh
Nuclear Repulsion	2284.53499216	Eh
Electronic Energy	-3541.82662370	Eh
One Electron Energy	-6264.40222196	Eh
Two Electron Energy	2722.57559825	Eh
Potential Energy	-2509.55324112	Eh
Kinetic Energy	1252.26160958	Eh
Virial Ratio	2.00401675
Dispersion correction	-0.024658765	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	23.91681	-23.57501	0.34180
y	21.07892	-20.36334	0.71557
z	6.64949	-5.75506	0.89443
μ [Debye]			3.03836

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1257.29163154	Eh
Final Single Point Energy	-1257.31629031
Nuclear Repulsion	2284.53499216	Eh
Dispersion correction	-0.024658765	Eh

Report data

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