tolprocarb_CONF47_gas

Title:	tolprocarb_CONF47_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/399903
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_CONF47_gas
F	-2.164940	-1.690774	-1.268434
F	-1.132034	-3.566621	-1.477236
F	-2.670993	-3.348034	0.019909
O	0.403254	-1.644884	-0.230877
O	1.276885	-1.057693	1.755675
O	0.668035	1.892834	-1.601647
N	2.293771	-0.489867	-0.208004
N	1.309667	1.985427	0.558365
C	3.245122	0.433968	0.367747
C	4.620706	0.280989	-0.291914
C	2.715902	1.883731	0.277184
C	5.149353	-1.141251	-0.139683
C	5.623716	1.279441	0.281774
C	1.327038	-1.052128	0.548155
C	0.376003	1.886182	-0.420530
C	-1.044741	1.776033	0.026744
C	-2.039000	2.155123	-0.871785
C	-1.424910	1.260685	1.261698
C	-3.762219	1.535765	0.706307
C	-0.655566	-2.275525	0.449496
C	-3.372786	2.046582	-0.530715
C	-2.767129	1.139543	1.591320
C	-5.214883	1.416945	1.058105
C	-1.657679	-2.717865	-0.592068
H	3.341986	0.162160	1.421894
H	4.505743	0.496764	-1.362420
H	3.258885	2.518735	0.978008
H	2.890843	2.284496	-0.722236
H	4.476288	-1.877741	-0.575389
H	6.118460	-1.246038	-0.628795
H	5.282116	-1.396970	0.913770
H	5.354065	2.315872	0.079509
H	5.719410	1.162194	1.363959
H	6.611544	1.117754	-0.149968
H	2.113330	-0.410222	-1.198293
H	1.018734	1.979874	1.519665
H	-1.754839	2.533722	-1.844099
H	-0.688891	0.901098	1.971018
H	-1.153688	-1.596756	1.145837
H	-0.311370	-3.147663	1.012156
H	-4.129489	2.355173	-1.242178
H	-3.040674	0.723209	2.553340
H	-5.691714	2.397500	1.098831
H	-5.754139	0.827128	0.315935
H	-5.358213	0.940507	2.026703

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	1.330301
F2	C24	1.334246
F3	C24	1.341057
O4	C14	1.345967
O4	C20	1.407734
O5	C14	1.208574
O6	C15	1.216702
N7	H35	1.009740
N7	C9	1.445693
N7	C14	1.349995
N8	H36	1.004376
N8	C11	1.437672
N8	C15	1.356397
C9	H25	1.092926
C9	C10	1.533227
C9	C11	1.545991
C10	H26	1.098070
C10	C12	1.524929
C10	C13	1.527106
C11	H28	1.090897
C11	H27	1.090511
C12	H31	1.092145
C12	H29	1.088703
C12	H30	1.090587
C13	H33	1.092716
C13	H32	1.089868
C13	H34	1.090114
C15	C16	1.493553
C16	C18	1.391123
C16	C17	1.392700
C17	H37	1.081425
C17	C21	1.380976
C18	C22	1.387400
C18	H38	1.083587
C19	C22	1.389404
C19	C23	1.499371
C19	C21	1.393849
C20	H39	1.092586
C20	H40	1.093472
C20	C24	1.511539
C21	H41	1.083516
C22	H42	1.083348
C23	H43	1.091107
C23	H45	1.088907
C23	H44	1.090641

Total SCF energy

	Value	Units
Total Energy	-1257.29169612	Eh
Nuclear Repulsion	2273.26905856	Eh
Electronic Energy	-3530.56075468	Eh
One Electron Energy	-6241.84340008	Eh
Two Electron Energy	2711.28264540	Eh
Potential Energy	-2509.54615175	Eh
Kinetic Energy	1252.25445563	Eh
Virial Ratio	2.00402254
Dispersion correction	-0.024270018	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	26.43864	-26.06539	0.37326
y	21.34814	-20.80163	0.54651
z	10.40515	-9.48266	0.92249
μ [Debye]			2.88579

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1257.29169612	Eh
Final Single Point Energy	-1257.31596613
Nuclear Repulsion	2273.26905856	Eh
Dispersion correction	-0.024270018	Eh

Report data

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