tolprocarb_CONF6_gas

Title:	tolprocarb_CONF6_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/399893
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_CONF6_gas
F	-0.183041	-3.634468	1.103551
F	-2.291989	-3.774674	0.662279
F	-0.831967	-3.971589	-0.916145
O	0.007191	-1.330417	-0.523335
O	0.676792	-0.714868	1.546654
O	0.765655	2.118029	-1.756153
N	1.994555	-0.393326	-0.285089
N	1.200156	2.159206	0.463495
C	2.985767	0.422689	0.377810
C	4.377970	0.151770	-0.205341
C	2.611329	1.922769	0.304701
C	4.748033	-1.323769	-0.093764
C	5.438745	1.012970	0.476067
C	0.882372	-0.800543	0.361310
C	0.364254	2.144627	-0.608789
C	-1.096263	2.141848	-0.295354
C	-1.628936	2.609659	0.901288
C	-1.966536	1.651329	-1.265182
C	-3.868357	2.067068	0.169599
C	-1.209590	-1.818545	-0.017240
C	-2.995663	2.573594	1.126512
C	-3.328781	1.608275	-1.030449
C	-5.345064	2.003688	0.423083
C	-1.118104	-3.314857	0.211177
H	2.990385	0.114994	1.426809
H	4.354245	0.426082	-1.268625
H	3.147018	2.471311	1.080492
H	2.915562	2.340365	-0.655411
H	4.778573	-1.640078	0.951146
H	4.037826	-1.967359	-0.610297
H	5.734391	-1.506556	-0.521732
H	5.456802	0.833468	1.553674
H	6.429578	0.772452	0.090271
H	5.285604	2.080185	0.316525
H	1.950592	-0.344447	-1.292016
H	0.808134	1.929516	1.361833
H	-0.990506	3.040889	1.662491
H	-1.564428	1.308991	-2.209264
H	-1.974350	-1.617138	-0.768679
H	-1.498316	-1.323067	0.911322
H	-3.389551	2.956666	2.060022
H	-3.988484	1.222846	-1.798970
H	-5.916113	2.200287	-0.484071
H	-5.638304	1.015005	0.782179
H	-5.655969	2.727368	1.175413

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	1.331475
F2	C24	1.339004
F3	C24	1.335674
O4	C20	1.405332
O4	C14	1.352518
O5	C14	1.206086
O6	C15	1.215843
N7	H35	1.009071
N7	C9	1.444928
N7	C14	1.349299
N8	C15	1.359683
N8	H36	1.006702
N8	C11	1.439627
C9	H25	1.093205
C9	C10	1.533523
C9	C11	1.547834
C10	H26	1.098355
C10	C12	1.525323
C10	C13	1.526835
C11	H28	1.090302
C11	H27	1.090740
C12	H29	1.092163
C12	H30	1.088765
C12	H31	1.090628
C13	H32	1.092604
C13	H34	1.089887
C13	H33	1.090155
C15	C16	1.493773
C16	C17	1.390877
C16	C18	1.392318
C17	C21	1.385630
C17	H37	1.083043
C18	C22	1.382991
C18	H38	1.081747
C19	C22	1.393466
C19	C23	1.499645
C19	C21	1.390628
C20	H40	1.091370
C20	C24	1.516408
C20	H39	1.090909
C21	H41	1.083205
C22	H42	1.083692
C23	H43	1.089806
C23	H45	1.089208
C23	H44	1.091986

Total SCF energy

	Value	Units
Total Energy	-1257.29092567	Eh
Nuclear Repulsion	2254.77982719	Eh
Electronic Energy	-3512.07075285	Eh
One Electron Energy	-6204.72041214	Eh
Two Electron Energy	2692.64965929	Eh
Potential Energy	-2509.54867807	Eh
Kinetic Energy	1252.25775241	Eh
Virial Ratio	2.00401928
Dispersion correction	-0.023814488	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	18.88012	-18.98059	-0.10048
y	27.34557	-26.50460	0.84097
z	1.71650	-1.31103	0.40547
μ [Debye]			2.38677

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1257.29092567	Eh
Final Single Point Energy	-1257.31474015
Nuclear Repulsion	2254.77982719	Eh
Dispersion correction	-0.023814488	Eh

Report data

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