tolprocarb_CONF95_octanol

Title:	tolprocarb_CONF95_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/399753
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_CONF95_octanol
F	-1.271585	-3.781883	-0.813100
F	-3.034296	-2.767022	-0.096170
F	-1.843488	-1.898373	-1.671578
O	0.276790	-1.570669	-0.039867
O	0.932096	-0.675977	1.914804
O	0.792823	1.704401	-1.812896
N	2.251811	-0.573831	0.053555
N	1.441902	2.094454	0.310100
C	3.208947	0.390095	0.562326
C	4.646370	-0.017818	0.205343
C	2.841161	1.813046	0.095255
C	5.660427	0.827646	0.968882
C	4.946612	0.008338	-1.290707
C	1.147109	-0.906444	0.742728
C	0.506041	1.865602	-0.631656
C	-0.918082	1.782729	-0.181281
C	-1.335602	1.917804	1.141418
C	-1.874622	1.458642	-1.143484
C	-3.619287	1.394259	0.528682
C	-0.981873	-1.856845	0.534556
C	-2.665963	1.729907	1.485380
C	-3.198710	1.268663	-0.794551
C	-5.049530	1.152924	0.900928
C	-1.780181	-2.579071	-0.523575
H	3.129105	0.362933	1.650670
H	4.753477	-1.051061	0.551116
H	3.434554	2.541880	0.647571
H	3.065613	1.949526	-0.960855
H	5.467944	0.813991	2.043517
H	6.670252	0.444927	0.813142
H	5.658934	1.869530	0.642783
H	5.928179	-0.428270	-1.481664
H	4.229188	-0.564815	-1.881426
H	4.966491	1.024547	-1.688116
H	2.234950	-0.733041	-0.944260
H	1.156005	2.172830	1.272141
H	-0.648011	2.170993	1.938481
H	-1.577995	1.346191	-2.177426
H	-1.512932	-0.944015	0.818353
H	-0.899501	-2.497773	1.415829
H	-2.962666	1.839498	2.521462
H	-3.918183	1.012341	-1.563368
H	-5.729119	1.708427	0.253279
H	-5.305241	0.096193	0.797757
H	-5.253347	1.442693	1.930993

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	1.337629
F2	C24	1.338210
F3	C24	1.336139
O4	C20	1.412831
O4	C14	1.345773
O5	C14	1.213717
O6	C15	1.226196
N7	H35	1.010578
N7	C14	1.343859
N7	C9	1.450555
N8	C15	1.347261
N8	C11	1.443355
N8	H36	1.006679
C9	C10	1.536234
C9	H25	1.091607
C9	C11	1.542145
C10	H26	1.094816
C10	C13	1.526105
C10	C12	1.525160
C11	H28	1.088289
C11	H27	1.090123
C12	H30	1.091089
C12	H31	1.091726
C12	H29	1.091823
C13	H33	1.091856
C13	H32	1.091130
C13	H34	1.091334
C15	C16	1.495938
C16	C17	1.393593
C16	C18	1.394932
C17	C21	1.386894
C17	H37	1.082680
C18	C22	1.382409
C18	H38	1.081512
C19	C22	1.394132
C19	C21	1.391674
C19	C23	1.497466
C20	H39	1.093537
C20	H40	1.092802
C20	C24	1.509486
C21	H41	1.083286
C22	H42	1.083707
C23	H44	1.092114
C23	H43	1.090813
C23	H45	1.089285

Solvation input


CPCM Dielectric	-0.03583255Eh
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	-1257.31628153	Eh
Nuclear Repulsion	2298.74080133	Eh
Electronic Energy	-3556.05708286	Eh
One Electron Energy	-6293.12119506	Eh
Two Electron Energy	2737.06411220	Eh
Potential Energy	-2509.49558289	Eh
Kinetic Energy	1252.17930135	Eh
Virial Ratio	2.00410243
Dispersion correction	-0.025572529	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	26.80756	-26.23889	0.56866
y	21.99630	-21.39672	0.59958
z	8.83416	-7.26408	1.57007
μ [Debye]			4.50981

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1257.31628153	Eh
Final Single Point Energy	-1257.34185406
CPCM Dielectric	-0.03583255	Eh
Nuclear Repulsion	2298.74080133	Eh
Dispersion correction	-0.025572529	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License