tolprocarb_CONF90_gas

Title:	tolprocarb_CONF90_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/399874
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_CONF90_gas
F	-2.700841	-3.399275	0.214561
F	-2.158942	-1.882955	-1.223861
F	-1.038569	-3.716579	-1.124586
O	0.362701	-1.681675	-0.010407
O	1.105678	-0.856432	1.943930
O	0.746392	1.597899	-1.811430
N	2.278973	-0.574086	0.003800
N	1.375883	2.054996	0.307362
C	3.207221	0.409032	0.517890
C	4.654443	0.057367	0.141759
C	2.780094	1.826065	0.087089
C	5.643681	1.021618	0.790935
C	4.895167	-0.033421	-1.362367
C	1.243645	-1.010492	0.753627
C	0.447645	1.801630	-0.649871
C	-0.977282	1.787377	-0.202092
C	-1.369164	1.505486	1.102899
C	-1.963719	2.000578	-1.161784
C	-3.701515	1.679539	0.487929
C	-0.763665	-2.194222	0.660271
C	-2.713769	1.452570	1.438931
C	-3.300806	1.958802	-0.817376
C	-5.156701	1.596119	0.839900
C	-1.667062	-2.798131	-0.390483
H	3.135142	0.351806	1.606101
H	4.832939	-0.936045	0.565282
H	3.351260	2.570250	0.644020
H	2.983669	1.991800	-0.970239
H	5.466220	1.121938	1.863358
H	6.665729	0.664345	0.662913
H	5.597675	2.018649	0.349115
H	5.922634	-0.340351	-1.560696
H	4.251496	-0.770124	-1.844319
H	4.745382	0.922961	-1.865973
H	2.162088	-0.625594	-0.997226
H	1.072077	2.219781	1.250620
H	-0.641410	1.273817	1.871016
H	-1.670712	2.197569	-2.183971
H	-1.311857	-1.412852	1.192807
H	-0.486244	-2.967750	1.381386
H	-2.995040	1.221705	2.459295
H	-4.050858	2.137292	-1.578633
H	-5.719717	2.423313	0.407281
H	-5.597186	0.672605	0.459626
H	-5.313274	1.614177	1.917452

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	1.340206
F2	C24	1.331920
F3	C24	1.333213
O4	C20	1.407556
O4	C14	1.345473
O5	C14	1.208135
O6	C15	1.216542
N7	H35	1.009142
N7	C14	1.350776
N7	C9	1.446532
N8	C15	1.357245
N8	C11	1.439701
N8	H36	1.004583
C9	C10	1.536097
C9	H25	1.092096
C9	C11	1.541431
C10	H26	1.094578
C10	C13	1.525970
C10	C12	1.526369
C11	H28	1.089428
C11	H27	1.090969
C12	H30	1.090237
C12	H31	1.091509
C12	H29	1.091626
C13	H33	1.090560
C13	H32	1.090518
C13	H34	1.091202
C15	C16	1.493695
C16	C18	1.392667
C16	C17	1.391415
C17	C21	1.386968
C17	H37	1.083190
C18	H38	1.081446
C18	C22	1.381363
C19	C21	1.389806
C19	C23	1.499469
C19	C22	1.393692
C20	H40	1.093305
C20	H39	1.093000
C20	C24	1.511594
C21	H41	1.083307
C22	H42	1.083489
C23	H43	1.090136
C23	H45	1.089018
C23	H44	1.091565

Total SCF energy

	Value	Units
Total Energy	-1257.29053599	Eh
Nuclear Repulsion	2273.14836141	Eh
Electronic Energy	-3530.43889739	Eh
One Electron Energy	-6241.59248674	Eh
Two Electron Energy	2711.15358934	Eh
Potential Energy	-2509.54787276	Eh
Kinetic Energy	1252.25733677	Eh
Virial Ratio	2.00401930
Dispersion correction	-0.024368198	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	25.93198	-25.50658	0.42540
y	24.45172	-23.78090	0.67082
z	7.34427	-6.41713	0.92714
μ [Debye]			3.10324

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1257.29053599	Eh
Final Single Point Energy	-1257.31490418
Nuclear Repulsion	2273.14836141	Eh
Dispersion correction	-0.024368198	Eh

Report data

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