tolprocarb_CONF394_octanol

Title:	tolprocarb_CONF394_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/399797
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_CONF394_octanol
F	-0.811751	-5.549530	0.818230
F	0.635296	-5.225603	-0.747888
F	0.991652	-4.427923	1.212065
O	0.171913	-2.472972	-0.681280
O	0.445351	-1.332829	1.254411
O	0.775780	3.561535	0.677584
N	1.492457	-0.712534	-0.672335
N	0.501400	1.991168	-0.916706
C	2.255718	0.415379	-0.171685
C	3.762175	0.110495	-0.166527
C	1.898756	1.643582	-1.012294
C	4.057682	-1.158795	0.625698
C	4.562868	1.276855	0.407273
C	0.695851	-1.481761	0.078632
C	0.037361	2.917346	-0.059146
C	-1.439430	3.142492	-0.043007
C	-2.292665	2.744026	-1.068364
C	-1.986229	3.815964	1.049447
C	-4.206020	3.654715	0.101477
C	-0.708676	-3.392319	-0.078509
C	-3.654533	2.997174	-0.993707
C	-3.344768	4.061747	1.120633
C	-5.676325	3.925903	0.192865
C	0.037364	-4.652519	0.303055
H	1.937865	0.597642	0.857628
H	4.079871	-0.048269	-1.204841
H	2.488468	2.502067	-0.702835
H	2.140365	1.452931	-2.061426
H	3.565056	-2.038266	0.209972
H	5.129420	-1.364196	0.629064
H	3.740024	-1.057811	1.666310
H	4.206431	1.546798	1.404397
H	5.616007	1.006887	0.498919
H	4.519667	2.171213	-0.214225
H	1.647871	-0.985244	-1.633099
H	-0.150639	1.396443	-1.401824
H	-1.915219	2.251007	-1.955543
H	-1.344827	4.147174	1.855505
H	-1.469878	-3.643516	-0.818406
H	-1.208809	-2.983650	0.801112
H	-4.295713	2.681243	-1.807755
H	-3.744778	4.580917	1.983933
H	-6.206851	3.578157	-0.692628
H	-6.115100	3.429389	1.060307
H	-5.875635	4.993107	0.304461

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	1.338294
F2	C24	1.338069
F3	C24	1.336940
O4	C20	1.408534
O4	C14	1.354428
O5	C14	1.211358
O6	C15	1.225974
N7	C9	1.451002
N7	C14	1.338000
N7	H35	1.010738
N8	C11	1.443107
N8	H36	1.007071
N8	C15	1.344822
C9	C11	1.530532
C9	H25	1.092582
C9	C10	1.537008
C10	H26	1.097375
C10	C12	1.525137
C10	C13	1.526680
C11	H28	1.093344
C11	H27	1.086518
C12	H31	1.092693
C12	H30	1.091248
C12	H29	1.090403
C13	H32	1.092782
C13	H33	1.091047
C13	H34	1.089955
C15	C16	1.493942
C16	C18	1.394994
C16	C17	1.392172
C17	C21	1.387207
C17	H37	1.082876
C18	C22	1.382427
C18	H38	1.082047
C19	C21	1.391376
C19	C23	1.497896
C19	C22	1.395030
C20	C24	1.513364
C20	H40	1.091273
C20	H39	1.090860
C21	H41	1.083327
C22	H42	1.083897
C23	H45	1.091376
C23	H43	1.089258
C23	H44	1.091561

Solvation input


CPCM Dielectric	-0.04436934Eh
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	-1257.31941048	Eh
Nuclear Repulsion	2125.67681393	Eh
Electronic Energy	-3382.99622441	Eh
One Electron Energy	-5946.86233469	Eh
Two Electron Energy	2563.86611027	Eh
Potential Energy	-2509.50006541	Eh
Kinetic Energy	1252.18065493	Eh
Virial Ratio	2.00410385
Dispersion correction	-0.020263724	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	5.58220	-6.71384	-1.13164
y	37.29455	-37.61491	-0.32035
z	-3.51597	0.74007	-2.77590
μ [Debye]			7.66295

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1257.31941048	Eh
Final Single Point Energy	-1257.3396742
CPCM Dielectric	-0.04436934	Eh
Nuclear Repulsion	2125.67681393	Eh
Dispersion correction	-0.020263724	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License