tolprocarb_CONF81_octanol

Title:	tolprocarb_CONF81_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/399765
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_CONF81_octanol
F	-0.873090	-3.783675	-1.565458
F	-0.347398	-3.786097	0.518110
F	-2.427271	-3.778533	-0.067915
O	0.025406	-1.285024	-0.708610
O	0.524808	-0.923948	1.464249
O	0.727819	2.068477	-1.674070
N	2.021411	-0.487052	-0.201800
N	1.251415	2.114269	0.524331
C	2.941216	0.319368	0.578092
C	4.397551	-0.079086	0.295909
C	2.653893	1.815327	0.357439
C	5.355823	0.643974	1.236319
C	4.822401	0.113475	-1.156846
C	0.841225	-0.893305	0.295096
C	0.378187	2.126223	-0.500892
C	-1.068535	2.182157	-0.135491
C	-1.542775	2.737222	1.049466
C	-1.988373	1.642024	-1.034291
C	-3.821092	2.177527	0.451261
C	-1.250009	-1.780872	-0.374235
C	-2.900987	2.737936	1.332215
C	-3.339076	1.630384	-0.738075
C	-5.286911	2.158181	0.760030
C	-1.218526	-3.291930	-0.369740
H	2.745294	0.092538	1.627885
H	4.457714	-1.148590	0.522204
H	3.222991	2.406885	1.074794
H	2.961144	2.132324	-0.638042
H	5.429485	1.709811	1.011088
H	5.049704	0.543594	2.279826
H	6.360788	0.228235	1.149404
H	5.830477	-0.276797	-1.305865
H	4.176806	-0.414288	-1.861511
H	4.840356	1.165908	-1.445734
H	2.091974	-0.421589	-1.207690
H	0.886508	2.025433	1.459946
H	-0.868737	3.199637	1.760556
H	-1.645682	1.214861	-1.967799
H	-1.943973	-1.446370	-1.146523
H	-1.607670	-1.414420	0.588980
H	-3.248171	3.185292	2.255689
H	-4.033194	1.189755	-1.444445
H	-5.665564	1.135694	0.812686
H	-5.504941	2.641675	1.711470
H	-5.862145	2.669541	-0.013705

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	1.338238
F2	C24	1.338410
F3	C24	1.337515
O4	C20	1.408671
O4	C14	1.351455
O5	C14	1.211601
O6	C15	1.225530
N7	C9	1.450719
N7	C14	1.343423
N7	H35	1.010485
N8	C15	1.346756
N8	C11	1.443663
N8	H36	1.008179
C9	C11	1.539200
C9	C10	1.536003
C9	H25	1.091743
C10	H26	1.094837
C10	C13	1.525803
C10	C12	1.524950
C11	H28	1.088978
C11	H27	1.090143
C12	H29	1.091862
C12	H30	1.092104
C12	H31	1.091031
C13	H33	1.091732
C13	H32	1.091209
C13	H34	1.091510
C15	C16	1.493202
C16	C17	1.391806
C16	C18	1.394879
C17	C21	1.387331
C17	H37	1.083422
C18	C22	1.382851
C18	H38	1.082286
C19	C22	1.395072
C19	C23	1.498111
C19	C21	1.391665
C20	H40	1.090867
C20	C24	1.511393
C20	H39	1.090828
C21	H41	1.083267
C22	H42	1.083934
C23	H45	1.091352
C23	H44	1.089285
C23	H43	1.091618

Solvation input


CPCM Dielectric	-0.03758617Eh
Parameters:
Epsilon	9.8629
Refrac	1.4295
Epsilon function type	CPCM
Radii (Å):
F	1.7300
O	1.6280
N	1.8900
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-1257.31784682	Eh
Nuclear Repulsion	2250.27692155	Eh
Electronic Energy	-3507.59476836	Eh
One Electron Energy	-6196.19424818	Eh
Two Electron Energy	2688.59947981	Eh
Potential Energy	-2509.50788543	Eh
Kinetic Energy	1252.19003861	Eh
Virial Ratio	2.00409507
Dispersion correction	-0.023956447	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	19.87563	-19.81044	0.06519
y	29.84724	-28.65012	1.19712
z	5.99640	-4.98546	1.01094
μ [Debye]			3.98612

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1257.31784682	Eh
Final Single Point Energy	-1257.34180326
CPCM Dielectric	-0.03758617	Eh
Nuclear Repulsion	2250.27692155	Eh
Dispersion correction	-0.023956447	Eh

Report data

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