tolprocarb_CONF82_octanol

Title:	tolprocarb_CONF82_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/399764
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_CONF82_octanol
F	-2.812489	-3.175937	-0.115362
F	-2.157462	-1.363337	-1.086909
F	-1.313588	-3.254829	-1.663109
O	0.415809	-1.763127	-0.159918
O	1.186713	-1.146036	1.862831
O	0.655809	1.608623	-1.759415
N	2.321378	-0.646136	-0.052872
N	1.361522	1.956490	0.358289
C	3.220174	0.340982	0.513073
C	4.682886	0.032399	0.160644
C	2.767241	1.752172	0.101483
C	5.635851	0.942772	0.928041
C	4.980802	0.077321	-1.334959
C	1.306982	-1.168414	0.655201
C	0.405436	1.766624	-0.569324
C	-1.006551	1.761768	-0.085126
C	-2.016914	2.086953	-0.988142
C	-1.365848	1.372266	1.202990
C	-3.712719	1.651726	0.681907
C	-0.688632	-2.393159	0.454351
C	-3.345580	2.044638	-0.604465
C	-2.699918	1.316395	1.576250
C	-5.154532	1.557947	1.076495
C	-1.743532	-2.544381	-0.615112
H	3.128247	0.263299	1.597822
H	4.856296	-0.992291	0.505485
H	3.333530	2.497912	0.659070
H	2.957496	1.929895	-0.956107
H	6.667301	0.610339	0.800176
H	5.587397	1.977546	0.582132
H	5.421899	0.938808	1.999258
H	4.323540	-0.572380	-1.916538
H	4.896296	1.086944	-1.742037
H	6.001616	-0.259279	-1.523703
H	2.240746	-0.675552	-1.060160
H	1.091020	2.112582	1.315867
H	-1.765144	2.383011	-1.998330
H	-0.618059	1.078364	1.928712
H	-1.103435	-1.802578	1.274073
H	-0.417610	-3.379612	0.841924
H	-4.112721	2.314877	-1.320567
H	-2.953980	1.000593	2.581050
H	-5.567021	0.582402	0.808834
H	-5.287059	1.680960	2.151066
H	-5.759281	2.310837	0.571467

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	1.338388
F2	C24	1.337459
F3	C24	1.337119
O4	C14	1.346214
O4	C20	1.412111
O5	C14	1.213810
O6	C15	1.226364
N7	H35	1.010938
N7	C14	1.342811
N7	C9	1.450010
N8	C11	1.443517
N8	H36	1.007220
N8	C15	1.345591
C9	C10	1.535889
C9	H25	1.091405
C9	C11	1.538185
C10	H26	1.094978
C10	C13	1.525647
C10	C12	1.525064
C11	H28	1.089164
C11	H27	1.089823
C12	H29	1.091215
C12	H30	1.092135
C12	H31	1.092381
C13	H32	1.091943
C13	H34	1.091323
C13	H33	1.091876
C15	C16	1.492708
C16	C18	1.392856
C16	C17	1.393563
C17	H37	1.082367
C17	C21	1.383601
C18	C22	1.386430
C18	H38	1.082700
C19	C23	1.497771
C19	C21	1.394247
C19	C22	1.392143
C20	C24	1.509779
C20	H39	1.092150
C20	H40	1.093963
C21	H41	1.083668
C22	H42	1.083467
C23	H45	1.089779
C23	H44	1.089678
C23	H43	1.092464

Solvation input


CPCM Dielectric	-0.03776009Eh
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	-1257.31827316	Eh
Nuclear Repulsion	2280.46656229	Eh
Electronic Energy	-3537.78483545	Eh
One Electron Energy	-6256.95480492	Eh
Two Electron Energy	2719.16996948	Eh
Potential Energy	-2509.49532549	Eh
Kinetic Energy	1252.17705233	Eh
Virial Ratio	2.00410583
Dispersion correction	-0.024494580	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	27.05398	-26.33313	0.72085
y	21.75684	-21.20553	0.55131
z	9.61197	-8.00411	1.60786
μ [Debye]			4.69289

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1257.31827316	Eh
Final Single Point Energy	-1257.34276774
CPCM Dielectric	-0.03776009	Eh
Nuclear Repulsion	2280.46656229	Eh
Dispersion correction	-0.024494580	Eh

Report data

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