tolprocarb_CONF199_water

Title:	tolprocarb_CONF199_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/399730
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_CONF199_water
F	-1.154050	-3.335795	-1.092512
F	-2.399309	-3.471708	0.664014
F	-1.648333	-1.558069	0.004610
O	1.003891	-2.467766	0.415537
O	0.772419	-0.590638	1.659566
O	0.847724	3.146022	0.559024
N	2.382624	-0.789087	0.054341
N	0.798858	1.473252	-0.942311
C	2.877831	0.574718	0.074811
C	4.410940	0.625703	0.029908
C	2.237374	1.380276	-1.059615
C	5.015369	0.011559	-1.229436
C	5.017638	-0.000776	1.279079
C	1.338062	-1.205903	0.778011
C	0.203572	2.324191	-0.092101
C	-1.283046	2.258578	0.025794
C	-1.889759	3.003547	1.036990
C	-2.098456	1.508902	-0.819958
C	-4.082119	2.239897	0.359696
C	-0.122041	-3.066138	1.017821
C	-3.263266	2.993466	1.199466
C	-3.474072	1.499014	-0.650185
C	-5.570521	2.255291	0.523990
C	-1.336128	-2.852890	0.141782
H	2.573321	1.016175	1.024538
H	4.662790	1.691261	0.034662
H	2.668347	2.381125	-1.089004
H	2.451781	0.914413	-2.021175
H	4.644576	0.476633	-2.143432
H	6.098704	0.137906	-1.222620
H	4.823585	-1.061850	-1.296699
H	6.097773	0.150498	1.298616
H	4.606149	0.440737	2.188545
H	4.839625	-1.076470	1.319552
H	2.692453	-1.384044	-0.701432
H	0.263285	0.721504	-1.345741
H	-1.284478	3.596535	1.709010
H	-1.689626	0.933747	-1.640562
H	-0.320603	-2.687527	2.021238
H	0.079753	-4.135042	1.089513
H	-3.707290	3.579528	1.995090
H	-4.084353	0.907388	-1.321423
H	-6.036432	1.391965	0.051155
H	-5.856174	2.264123	1.575703
H	-6.001018	3.149387	0.068328

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	1.337846
F2	C24	1.336419
F3	C24	1.338973
O4	C14	1.354753
O4	C20	1.410148
O5	C14	1.214760
O6	C15	1.230570
N7	H35	1.010525
N7	C14	1.337364
N7	C9	1.451073
N8	H36	1.007333
N8	C11	1.446282
N8	C15	1.342133
C9	C10	1.534614
C9	H25	1.090684
C9	C11	1.531676
C10	H26	1.094927
C10	C12	1.525927
C10	C13	1.523478
C11	H28	1.089769
C11	H27	1.090092
C12	H31	1.092480
C12	H30	1.090699
C12	H29	1.090491
C13	H33	1.091506
C13	H34	1.091075
C13	H32	1.090852
C15	C16	1.492728
C16	C18	1.393630
C16	C17	1.394847
C17	C21	1.383120
C17	H37	1.081485
C18	H38	1.082283
C18	C22	1.386088
C19	C23	1.497521
C19	C21	1.394131
C19	C22	1.392296
C20	H39	1.090696
C20	H40	1.090145
C20	C24	1.512259
C21	H41	1.083348
C22	H42	1.083063
C23	H45	1.091954
C23	H44	1.089851
C23	H43	1.089026

Solvation input


CPCM Dielectric	-0.05546631Eh
Parameters:
Epsilon	78.3550
Refrac	1.3328
Epsilon function type	CPCM
Radii (Å):
F	1.7300
O	1.5200
N	1.8900
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-1257.31229053	Eh
Nuclear Repulsion	2239.03356511	Eh
Electronic Energy	-3496.34585564	Eh
One Electron Energy	-6174.42906078	Eh
Two Electron Energy	2678.08320514	Eh
Potential Energy	-2509.49800176	Eh
Kinetic Energy	1252.18571123	Eh
Virial Ratio	2.00409410
Dispersion correction	-0.022377395	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	22.23925	-21.72417	0.51507
y	18.94724	-21.10953	-2.16229
z	-0.75822	-1.07629	-1.83451
μ [Debye]			7.32560

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1257.31229053	Eh
Final Single Point Energy	-1257.33466793
CPCM Dielectric	-0.05546631	Eh
Nuclear Repulsion	2239.03356511	Eh
Dispersion correction	-0.022377395	Eh

Report data

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