tolprocarb_CONF3_gas

Title:	tolprocarb_CONF3_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/399912
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_CONF3_gas
F	-1.451123	-1.644937	0.875253
F	-2.055880	-2.131586	-1.129026
F	-2.198285	-3.620953	0.423233
O	0.771729	-2.079524	-0.789037
O	1.647811	-1.851457	1.282657
O	0.626567	1.737738	-1.691379
N	2.299613	-0.519604	-0.447919
N	1.070126	1.792888	0.521369
C	3.123887	0.381069	0.322884
C	4.565686	0.404205	-0.205871
C	2.499332	1.790510	0.349102
C	5.180222	-0.990887	-0.182573
C	5.436070	1.375658	0.587662
C	1.580734	-1.498564	0.132623
C	0.225649	1.760814	-0.541622
C	-1.230167	1.763629	-0.223994
C	-1.754667	2.298698	0.950035
C	-2.105231	1.239609	-1.167621
C	-4.000261	1.758135	0.239689
C	-0.055258	-3.122668	-0.343348
C	-3.119312	2.295976	1.174955
C	-3.468859	1.229464	-0.931362
C	-5.478154	1.763157	0.495271
C	-1.450470	-2.611227	-0.039561
H	3.141824	-0.012886	1.342174
H	4.532547	0.750207	-1.247166
H	2.944944	2.369620	1.158654
H	2.723909	2.316705	-0.579831
H	4.607383	-1.699025	-0.779169
H	6.196184	-0.970243	-0.578756
H	5.230651	-1.379695	0.836667
H	5.434549	1.125402	1.651332
H	6.470222	1.328843	0.245636
H	5.115249	2.412563	0.486863
H	2.049759	-0.239140	-1.385036
H	0.704607	1.573578	1.432115
H	-1.107291	2.758219	1.686930
H	-1.710962	0.839135	-2.091194
H	0.345797	-3.613682	0.545029
H	-0.119225	-3.855610	-1.149283
H	-3.508383	2.729024	2.088700
H	-4.132493	0.806326	-1.675304
H	-5.850509	2.778244	0.641150
H	-6.030791	1.325624	-0.334634
H	-5.726823	1.196059	1.393397

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	1.330639
F2	C24	1.335481
F3	C24	1.339012
O4	C14	1.357004
O4	C20	1.403815
O5	C14	1.204828
O6	C15	1.217871
N7	H35	1.009592
N7	C9	1.443876
N7	C14	1.346172
N8	H36	1.005564
N8	C11	1.439552
N8	C15	1.357984
C9	C10	1.535872
C9	H25	1.092920
C9	C11	1.541843
C10	H26	1.097775
C10	C13	1.526756
C10	C12	1.524624
C11	H28	1.090978
C11	H27	1.090556
C12	H31	1.092046
C12	H30	1.090672
C12	H29	1.088821
C13	H32	1.092714
C13	H34	1.090073
C13	H33	1.090249
C15	C16	1.490066
C16	C18	1.389520
C16	C17	1.392747
C17	H37	1.083176
C17	C21	1.383059
C18	C22	1.383981
C18	H38	1.081117
C19	C23	1.499838
C19	C21	1.392863
C19	C22	1.390411
C20	C24	1.516732
C20	H39	1.091400
C20	H40	1.091250
C21	H41	1.083437
C22	H42	1.083008
C23	H43	1.091023
C23	H44	1.088846
C23	H45	1.090902

Total SCF energy

	Value	Units
Total Energy	-1257.29167244	Eh
Nuclear Repulsion	2271.35428529	Eh
Electronic Energy	-3528.64595774	Eh
One Electron Energy	-6238.41000491	Eh
Two Electron Energy	2709.76404718	Eh
Potential Energy	-2509.55917321	Eh
Kinetic Energy	1252.26750077	Eh
Virial Ratio	2.00401206
Dispersion correction	-0.023137088	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	24.93077	-24.66323	0.26754
y	19.91580	-19.62742	0.28838
z	3.47195	-3.01569	0.45627
μ [Debye]			1.53125

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1257.29167244	Eh
Final Single Point Energy	-1257.31480953
Nuclear Repulsion	2271.35428529	Eh
Dispersion correction	-0.023137088	Eh

Report data

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