tolprocarb_CONF39_water

Title:	tolprocarb_CONF39_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/399708
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_CONF39_water
F	-1.130562	-3.532793	-1.350998
F	-2.690844	-3.282665	0.114800
F	-2.114793	-1.632301	-1.154313
O	0.425649	-1.662463	-0.109963
O	1.232414	-0.887323	1.841865
O	0.581695	1.622564	-1.947181
N	2.302811	-0.492025	-0.134073
N	1.290015	2.096908	0.145064
C	3.208790	0.537075	0.337098
C	4.638818	0.255339	-0.139659
C	2.700608	1.920396	-0.109988
C	5.143625	-1.072292	0.413417
C	5.591581	1.379062	0.257246
C	1.322740	-0.988190	0.632850
C	0.335303	1.810505	-0.756559
C	-1.069557	1.749607	-0.258259
C	-1.396718	1.461424	1.065305
C	-2.105187	1.927989	-1.174300
C	-3.759844	1.547213	0.549181
C	-0.652383	-2.254216	0.587416
C	-2.722077	1.360435	1.458534
C	-3.426267	1.839725	-0.772577
C	-5.190610	1.409089	0.969230
C	-1.647641	-2.677492	-0.462596
H	3.201191	0.504157	1.428786
H	4.619230	0.194305	-1.234651
H	3.242213	2.697675	0.425884
H	2.893424	2.068994	-1.172062
H	5.186883	-1.047646	1.504862
H	4.512090	-1.911918	0.124691
H	6.150621	-1.280140	0.049144
H	6.614779	1.119630	-0.017091
H	5.359558	2.324043	-0.233686
H	5.574562	1.547831	1.336591
H	2.204509	-0.585220	-1.136270
H	1.024343	2.230721	1.108354
H	-0.630188	1.283575	1.808525
H	-1.882033	2.150511	-2.209232
H	-1.142641	-1.552273	1.265951
H	-0.331993	-3.128843	1.158575
H	-2.950250	1.127574	2.491434
H	-4.213418	1.998108	-1.499819
H	-5.542906	0.387715	0.810127
H	-5.322650	1.636283	2.026346
H	-5.841726	2.066726	0.394247

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	1.337224
F2	C24	1.337121
F3	C24	1.337583
O4	C14	1.345804
O4	C20	1.413740
O5	C14	1.216573
O6	C15	1.230289
N7	C9	1.449775
N7	H35	1.011310
N7	C14	1.339735
N8	H36	1.008174
N8	C11	1.444292
N8	C15	1.344033
C9	C11	1.540036
C9	H25	1.092211
C9	C10	1.533510
C10	H26	1.096867
C10	C12	1.524246
C10	C13	1.525793
C11	H28	1.089615
C11	H27	1.088420
C12	H30	1.089574
C12	H29	1.092580
C12	H31	1.090842
C13	H34	1.092592
C13	H33	1.089880
C13	H32	1.090642
C15	C16	1.491859
C16	C17	1.393523
C16	C18	1.394088
C17	C21	1.386147
C17	H37	1.082393
C18	H38	1.081849
C18	C22	1.383627
C19	C23	1.497535
C19	C22	1.394231
C19	C21	1.392397
C20	C24	1.507391
C20	H39	1.092468
C20	H40	1.092632
C21	H41	1.083130
C22	H42	1.083316
C23	H45	1.089515
C23	H44	1.089287
C23	H43	1.092077

Solvation input


CPCM Dielectric	-0.04611278Eh
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	-1257.31190798	Eh
Nuclear Repulsion	2277.68593882	Eh
Electronic Energy	-3534.99784680	Eh
One Electron Energy	-6251.31489570	Eh
Two Electron Energy	2716.31704890	Eh
Potential Energy	-2509.49850352	Eh
Kinetic Energy	1252.18659555	Eh
Virial Ratio	2.00409309
Dispersion correction	-0.024423205	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	26.48368	-25.84549	0.63819
y	21.59905	-20.87455	0.72451
z	10.56352	-8.91734	1.64618
μ [Debye]			4.85084

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1257.31190798	Eh
Final Single Point Energy	-1257.33633118
CPCM Dielectric	-0.04611278	Eh
Nuclear Repulsion	2277.68593882	Eh
Dispersion correction	-0.024423205	Eh

Report data

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