tolprocarb_CONF14_gas

Title:	tolprocarb_CONF14_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/399926
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_CONF14_gas
F	-1.496522	-1.368948	0.936328
F	-1.956745	-1.958629	-1.080848
F	-2.313870	-3.328716	0.547401
O	0.815081	-2.019880	-0.542250
O	1.556140	-1.614236	1.554140
O	0.678605	1.767679	-1.737590
N	2.360448	-0.466352	-0.245579
N	1.073071	1.936189	0.479324
C	3.114487	0.515013	0.500222
C	4.609073	0.492490	0.145452
C	2.505037	1.917870	0.336759
C	4.874484	0.659588	-1.348082
C	5.266320	-0.782032	0.662607
C	1.576406	-1.372566	0.374284
C	0.252321	1.825869	-0.598745
C	-1.209392	1.776513	-0.309557
C	-1.775750	2.234616	0.875807
C	-2.047527	1.257207	-1.290786
C	-3.981229	1.605746	0.115464
C	-0.085506	-2.985964	-0.063672
C	-3.142176	2.149071	1.082633
C	-3.409790	1.168172	-1.076169
C	-5.455312	1.473764	0.354317
C	-1.473819	-2.392378	0.086143
H	3.022576	0.232698	1.551211
H	5.062527	1.343597	0.668187
H	2.949355	2.580570	1.083079
H	2.743680	2.336754	-0.639477
H	4.505245	-0.197867	-1.913595
H	4.419087	1.557331	-1.767323
H	5.946157	0.727156	-1.536867
H	6.337884	-0.779767	0.458878
H	5.132759	-0.896992	1.739045
H	4.841209	-1.663917	0.181149
H	2.161076	-0.266455	-1.214706
H	0.694333	1.738197	1.389829
H	-1.166521	2.696268	1.643283
H	-1.620978	0.920072	-2.225201
H	0.230710	-3.405505	0.893003
H	-0.124855	-3.787885	-0.802599
H	-3.563099	2.519145	2.009492
H	-4.042396	0.749954	-1.849811
H	-5.701213	0.472159	0.712677
H	-5.808738	2.182631	1.101986
H	-6.026205	1.639050	-0.559012

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	1.330691
F2	C24	1.335374
F3	C24	1.339841
O4	C14	1.355974
O4	C20	1.404782
O5	C14	1.204523
O6	C15	1.217404
N7	C14	1.349139
N7	H35	1.009413
N7	C9	1.444947
N8	H36	1.005814
N8	C11	1.439162
N8	C15	1.359424
C9	C10	1.536280
C9	C11	1.538232
C9	H25	1.092121
C10	C12	1.526109
C10	H26	1.096930
C10	C13	1.524411
C11	H28	1.088784
C11	H27	1.092512
C12	H30	1.090455
C12	H31	1.090270
C12	H29	1.091500
C13	H33	1.090767
C13	H32	1.090761
C13	H34	1.090982
C15	C16	1.490862
C16	C18	1.391028
C16	C17	1.391297
C17	C21	1.384635
C17	H37	1.083191
C18	C22	1.381936
C18	H38	1.081081
C19	C23	1.499130
C19	C21	1.390909
C19	C22	1.392122
C20	C24	1.517301
C20	H39	1.091437
C20	H40	1.091164
C21	H41	1.083143
C22	H42	1.083337
C23	H45	1.089683
C23	H44	1.089225
C23	H43	1.091834

Total SCF energy

	Value	Units
Total Energy	-1257.29138912	Eh
Nuclear Repulsion	2295.45235718	Eh
Electronic Energy	-3552.74374630	Eh
One Electron Energy	-6286.62265493	Eh
Two Electron Energy	2733.87890863	Eh
Potential Energy	-2509.55520313	Eh
Kinetic Energy	1252.26381401	Eh
Virial Ratio	2.00401479
Dispersion correction	-0.023982553	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	24.02271	-23.76513	0.25758
y	16.68978	-16.56590	0.12388
z	0.56153	-0.07980	0.48173
μ [Debye]			1.42375

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1257.29138912	Eh
Final Single Point Energy	-1257.31537167
Nuclear Repulsion	2295.45235718	Eh
Dispersion correction	-0.023982553	Eh

Report data

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