tolprocarb_CONF75_water

Title:	tolprocarb_CONF75_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/399677
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_CONF75_water
F	-2.371949	-3.862475	0.273043
F	-0.867906	-3.964967	-1.272333
F	-0.277282	-3.805621	0.784580
O	0.025110	-1.390818	-0.636935
O	0.610602	-0.958063	1.503010
O	0.626920	1.923018	-1.847279
N	2.027858	-0.538441	-0.234041
N	1.245290	2.132050	0.316363
C	2.937982	0.336711	0.484756
C	4.401923	-0.059644	0.248617
C	2.638166	1.799661	0.126259
C	5.323250	0.635189	1.245142
C	4.879273	0.174661	-1.181696
C	0.876409	-0.950016	0.318157
C	0.328001	2.066513	-0.662144
C	-1.099861	2.204559	-0.254582
C	-1.575880	1.815820	0.995589
C	-2.008340	2.695677	-1.191772
C	-3.830848	2.442608	0.377882
C	-1.233695	-1.880723	-0.227612
C	-2.923583	1.932160	1.301655
C	-3.348485	2.822341	-0.874719
C	-5.280926	2.597524	0.717459
C	-1.181374	-3.386777	-0.107361
H	2.733043	0.198808	1.547299
H	4.454510	-1.133854	0.450296
H	3.238672	2.460318	0.750424
H	2.906829	2.006119	-0.908259
H	5.010302	0.450137	2.274374
H	6.344176	0.265758	1.140593
H	5.353868	1.715689	1.094470
H	4.220152	-0.273761	-1.927755
H	4.966745	1.237937	-1.412347
H	5.866662	-0.266309	-1.324070
H	2.057134	-0.493153	-1.243877
H	0.936108	2.251896	1.268330
H	-0.915358	1.390958	1.740645
H	-1.665033	2.991555	-2.174357
H	-1.950966	-1.613809	-1.003969
H	-1.571757	-1.445033	0.713010
H	-3.274321	1.612407	2.275134
H	-4.034862	3.216943	-1.614285
H	-5.519310	3.640730	0.934296
H	-5.919653	2.290442	-0.110731
H	-5.553338	2.010486	1.593355

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	1.337335
F2	C24	1.337806
F3	C24	1.337300
O4	C20	1.411433
O4	C14	1.353225
O5	C14	1.214329
O6	C15	1.230646
N7	C9	1.452889
N7	H35	1.011275
N7	C14	1.341697
N8	C15	1.342829
N8	C11	1.444550
N8	H36	1.008066
C9	C11	1.535784
C9	C10	1.534921
C9	H25	1.090878
C10	H26	1.094243
C10	C13	1.525961
C10	C12	1.524696
C11	H27	1.089338
C11	H28	1.088592
C12	H31	1.091384
C12	H29	1.091558
C12	H30	1.090734
C13	H32	1.091846
C13	H34	1.090716
C13	H33	1.091516
C15	C16	1.491293
C16	C18	1.394581
C16	C17	1.393068
C17	C21	1.386908
C17	H37	1.082546
C18	H38	1.082071
C18	C22	1.382952
C19	C21	1.391777
C19	C23	1.497344
C19	C22	1.394948
C20	C24	1.511753
C20	H39	1.090161
C20	H40	1.090358
C21	H41	1.083015
C22	H42	1.083412
C23	H44	1.090032
C23	H43	1.091844
C23	H45	1.089043

Solvation input


CPCM Dielectric	-0.04552014Eh
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	-1257.31152028	Eh
Nuclear Repulsion	2235.85811474	Eh
Electronic Energy	-3493.16963503	Eh
One Electron Energy	-6167.53248299	Eh
Two Electron Energy	2674.36284796	Eh
Potential Energy	-2509.50279644	Eh
Kinetic Energy	1252.19127616	Eh
Virial Ratio	2.00408903
Dispersion correction	-0.023533425	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	19.69626	-19.64186	0.05440
y	31.88754	-30.30422	1.58331
z	3.93390	-2.90108	1.03282
μ [Debye]			4.80700

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1257.31152028	Eh
Final Single Point Energy	-1257.33505371
CPCM Dielectric	-0.04552014	Eh
Nuclear Repulsion	2235.85811474	Eh
Dispersion correction	-0.023533425	Eh

Report data

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