tolprocarb_CONF385_octanol

Title:	tolprocarb_CONF385_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/399801
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_CONF385_octanol
F	-2.523799	-3.561012	0.721080
F	-0.936067	-4.218048	-0.582542
F	-0.469102	-3.440345	1.363948
O	0.087548	-1.621411	-0.728065
O	0.586323	-0.505444	1.171632
O	1.059847	2.858552	1.081273
N	2.074877	-0.667165	-0.547565
N	1.214742	1.925723	-0.962946
C	2.977286	0.391452	-0.130062
C	4.436283	-0.038412	-0.318318
C	2.637475	1.682427	-0.902887
C	4.748354	-1.283934	0.503562
C	5.396111	1.089553	0.050687
C	0.900941	-0.887154	0.066339
C	0.515248	2.385395	0.092341
C	-0.969633	2.246957	0.016585
C	-1.683111	2.254197	1.214408
C	-1.670279	2.059936	-1.171741
C	-3.758342	1.859925	0.035609
C	-1.217457	-1.893081	-0.268698
C	-3.052310	2.060199	1.221620
C	-3.044595	1.873027	-1.159016
C	-5.237804	1.627843	0.057850
C	-1.280369	-3.286356	0.313559
H	2.808768	0.564648	0.934677
H	4.582904	-0.275908	-1.379897
H	3.134569	2.537946	-0.449234
H	3.000677	1.605222	-1.929545
H	5.785869	-1.589986	0.359736
H	4.606071	-1.095692	1.570447
H	4.118716	-2.130261	0.229345
H	6.429373	0.745116	-0.013175
H	5.308336	1.952651	-0.609584
H	5.228889	1.433651	1.074242
H	2.171156	-0.995948	-1.499080
H	0.716127	1.446129	-1.694708
H	-1.161965	2.399579	2.151422
H	-1.167835	2.079115	-2.131169
H	-1.882959	-1.838996	-1.131118
H	-1.561927	-1.172292	0.473845
H	-3.582748	2.058349	2.166762
H	-3.568043	1.737310	-2.097696
H	-5.662387	1.634940	-0.945262
H	-5.475069	0.662524	0.509925
H	-5.751976	2.388579	0.646791

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	1.337022
F2	C24	1.337756
F3	C24	1.336108
O4	C20	1.409915
O4	C14	1.353447
O5	C14	1.210933
O6	C15	1.224113
N7	C14	1.342907
N7	C9	1.452350
N7	H35	1.011310
N8	C15	1.346930
N8	C11	1.444635
N8	H36	1.007027
C9	H25	1.091817
C9	C10	1.532611
C9	C11	1.542513
C10	H26	1.097658
C10	C12	1.524533
C10	C13	1.526348
C11	H27	1.088493
C11	H28	1.091743
C12	H30	1.092668
C12	H29	1.091234
C12	H31	1.089912
C13	H32	1.091030
C13	H34	1.092717
C13	H33	1.090230
C15	C16	1.493243
C16	C18	1.392121
C16	C17	1.394232
C17	H37	1.082000
C17	C21	1.382893
C18	H38	1.083199
C18	C22	1.387026
C19	C22	1.391666
C19	C21	1.394709
C19	C23	1.497720
C20	H39	1.090682
C20	H40	1.090672
C20	C24	1.511356
C21	H41	1.083818
C22	H42	1.083299
C23	H44	1.092020
C23	H43	1.089291
C23	H45	1.090845

Solvation input


CPCM Dielectric	-0.04617701Eh
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	-1257.31655524	Eh
Nuclear Repulsion	2252.17501009	Eh
Electronic Energy	-3509.49156533	Eh
One Electron Energy	-6200.12043203	Eh
Two Electron Energy	2690.62886670	Eh
Potential Energy	-2509.51734284	Eh
Kinetic Energy	1252.20078760	Eh
Virial Ratio	2.00408542
Dispersion correction	-0.023760145	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	19.96836	-20.23164	-0.26328
y	24.84742	-25.10718	-0.25977
z	-6.05782	2.76329	-3.29453
μ [Debye]			8.42663

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1257.31655524	Eh
Final Single Point Energy	-1257.34031539
CPCM Dielectric	-0.04617701	Eh
Nuclear Repulsion	2252.17501009	Eh
Dispersion correction	-0.023760145	Eh

Report data

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