tolprocarb_CONF9_gas

Title:	tolprocarb_CONF9_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/399875
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_CONF9_gas
F	-0.938321	-3.694472	-1.539760
F	-0.025673	-3.917755	0.393660
F	-2.177778	-3.969974	0.205219
O	0.010434	-1.277324	-0.533121
O	0.792943	-0.896565	1.554235
O	0.644273	2.210625	-1.654462
N	1.998430	-0.350385	-0.302901
N	1.195138	2.170337	0.532841
C	2.989884	0.455171	0.371424
C	4.382260	0.196663	-0.216754
C	2.599511	1.949676	0.312005
C	4.762348	-1.275424	-0.096534
C	5.439745	1.071811	0.451567
C	0.930344	-0.843735	0.356525
C	0.301820	2.188508	-0.487310
C	-1.142371	2.192963	-0.102727
C	-2.058593	2.696494	-1.022750
C	-1.620943	1.674410	1.096936
C	-3.895875	2.205792	0.470785
C	-1.152950	-1.885222	-0.035350
C	-3.409997	2.711762	-0.733395
C	-2.979323	1.681861	1.375370
C	-5.367006	2.200601	0.762854
C	-1.064442	-3.382092	-0.248353
H	2.995111	0.134638	1.416244
H	4.350050	0.462068	-1.281929
H	3.162260	2.509490	1.059600
H	2.858236	2.365012	-0.663096
H	5.742832	-1.458278	-0.537523
H	4.809726	-1.581111	0.950914
H	4.046422	-1.925794	-0.596227
H	5.283293	2.135862	0.274799
H	5.458770	0.909476	1.531856
H	6.431423	0.828577	0.069745
H	1.900068	-0.223414	-1.299558
H	0.859763	2.153992	1.479369
H	-1.700034	3.080346	-1.968158
H	-0.953084	1.217321	1.817040
H	-2.002201	-1.488834	-0.594367
H	-1.306036	-1.676473	1.024675
H	-4.103487	3.121280	-1.458266
H	-3.329148	1.267863	2.313299
H	-5.866098	1.380359	0.243196
H	-5.566897	2.081791	1.826836
H	-5.842351	3.125160	0.435694

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	1.334623
F2	C24	1.333475
F3	C24	1.338226
O4	C20	1.403844
O4	C14	1.351186
O5	C14	1.206723
O6	C15	1.216555
N7	H35	1.009516
N7	C9	1.444512
N7	C14	1.348720
N8	C15	1.356118
N8	H36	1.004320
N8	C11	1.438653
C9	H25	1.092894
C9	C10	1.533457
C9	C11	1.545790
C10	H26	1.098214
C10	C12	1.525110
C10	C13	1.526700
C11	H28	1.090992
C11	H27	1.090402
C12	H30	1.092171
C12	H31	1.088680
C12	H29	1.090530
C13	H33	1.092584
C13	H32	1.089921
C13	H34	1.090127
C15	C16	1.494527
C16	C18	1.391804
C16	C17	1.392641
C17	H37	1.081528
C17	C21	1.382119
C18	C22	1.386642
C18	H38	1.083289
C19	C22	1.390268
C19	C23	1.499853
C19	C21	1.393604
C20	C24	1.514537
C20	H39	1.091261
C20	H40	1.091176
C21	H41	1.083546
C22	H42	1.083274
C23	H45	1.089860
C23	H44	1.089096
C23	H43	1.091757

Total SCF energy

	Value	Units
Total Energy	-1257.29196699	Eh
Nuclear Repulsion	2242.03910867	Eh
Electronic Energy	-3499.33107566	Eh
One Electron Energy	-6179.26682151	Eh
Two Electron Energy	2679.93574585	Eh
Potential Energy	-2509.55505876	Eh
Kinetic Energy	1252.26309177	Eh
Virial Ratio	2.00401583
Dispersion correction	-0.023633671	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	18.61683	-18.69705	-0.08022
y	28.47190	-27.45703	1.01488
z	6.12327	-5.51020	0.61307
μ [Debye]			3.02063

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1257.29196699	Eh
Final Single Point Energy	-1257.31560067
Nuclear Repulsion	2242.03910867	Eh
Dispersion correction	-0.023633671	Eh

Report data

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