tolprocarb_CONF15_gas

Title:	tolprocarb_CONF15_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/399922
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_CONF15_gas
F	-2.223034	-3.580528	0.479515
F	-1.646713	-1.511206	0.701111
F	-1.814326	-2.375163	-1.262362
O	0.866940	-2.085882	-0.452184
O	1.513333	-1.484064	1.629119
O	0.634939	1.641537	-1.814681
N	2.351437	-0.464678	-0.230936
N	1.056497	1.972930	0.381117
C	3.102715	0.560740	0.455113
C	4.593818	0.526309	0.084479
C	2.486340	1.950534	0.224308
C	4.839448	0.603506	-1.420110
C	5.267647	-0.709161	0.670240
C	1.570908	-1.339500	0.434531
C	0.224594	1.785567	-0.677838
C	-1.232007	1.770549	-0.362316
C	-1.777028	2.405703	0.748441
C	-2.086085	1.111089	-1.241021
C	-3.996677	1.685357	0.123457
C	0.014144	-3.074507	0.065081
C	-3.141458	2.363918	0.984344
C	-3.444664	1.063740	-0.994352
C	-5.469136	1.607378	0.395155
C	-1.428951	-2.617366	-0.006387
H	3.021653	0.333886	1.520244
H	5.047311	1.411101	0.547758
H	2.936015	2.653139	0.929768
H	2.713480	2.318559	-0.775077
H	4.362621	1.465081	-1.888719
H	5.907382	0.677769	-1.626579
H	4.479617	-0.293848	-1.926687
H	6.335957	-0.713354	0.450207
H	5.151647	-0.756523	1.753762
H	4.841710	-1.622239	0.251954
H	2.176581	-0.340523	-1.217011
H	0.686445	1.833488	1.306115
H	-1.150362	2.972760	1.426018
H	-1.675598	0.633133	-2.119765
H	0.258509	-3.327580	1.098206
H	0.129200	-3.968323	-0.550974
H	-3.546798	2.874701	1.849322
H	-4.090898	0.534813	-1.684579
H	-6.052699	1.745887	-0.514924
H	-5.737017	0.631856	0.805516
H	-5.787471	2.361766	1.113366

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	1.339533
F2	C24	1.331001
F3	C24	1.335908
O4	C14	1.356068
O4	C20	1.404352
O5	C14	1.204680
O6	C15	1.217185
N7	C14	1.348104
N7	H35	1.009125
N7	C9	1.444494
N8	H36	1.005984
N8	C11	1.438590
N8	C15	1.359615
C9	C10	1.536861
C9	C11	1.537763
C9	H25	1.092034
C10	C12	1.526460
C10	H26	1.096877
C10	C13	1.524319
C11	H28	1.088947
C11	H27	1.092490
C12	H29	1.090537
C12	H30	1.090242
C12	H31	1.091487
C13	H33	1.090742
C13	H32	1.090742
C13	H34	1.090916
C15	C16	1.490458
C16	C18	1.391567
C16	C17	1.390773
C17	C21	1.385303
C17	H37	1.083224
C18	C22	1.381602
C18	H38	1.081264
C19	C23	1.499345
C19	C21	1.390313
C19	C22	1.393062
C20	C24	1.515457
C20	H39	1.091379
C20	H40	1.091636
C21	H41	1.083230
C22	H42	1.083418
C23	H43	1.089942
C23	H45	1.089158
C23	H44	1.091696

Total SCF energy

	Value	Units
Total Energy	-1257.29190685	Eh
Nuclear Repulsion	2278.74820898	Eh
Electronic Energy	-3536.04011583	Eh
One Electron Energy	-6253.17775625	Eh
Two Electron Energy	2717.13764042	Eh
Potential Energy	-2509.55429133	Eh
Kinetic Energy	1252.26238448	Eh
Virial Ratio	2.00401635
Dispersion correction	-0.023527219	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	23.98086	-23.60347	0.37739
y	18.77574	-18.54497	0.23077
z	1.50932	-0.94553	0.56379
μ [Debye]			1.82149

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1257.29190685	Eh
Final Single Point Energy	-1257.31543407
Nuclear Repulsion	2278.74820898	Eh
Dispersion correction	-0.023527219	Eh

Report data

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