tolprocarb_CONF90_octanol

Title:	tolprocarb_CONF90_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/399758
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_CONF90_octanol
F	-2.710354	-3.343824	0.240383
F	-2.106806	-1.629912	-0.925964
F	-1.206463	-3.548274	-1.290757
O	0.461799	-1.834170	0.025300
O	1.201446	-0.977958	1.968331
O	0.657985	1.490697	-1.890303
N	2.308300	-0.617912	0.006763
N	1.329939	1.998959	0.205223
C	3.200400	0.415689	0.491989
C	4.664446	0.087594	0.165487
C	2.739516	1.789593	-0.023279
C	5.612087	1.056206	0.864812
C	4.963542	0.020966	-1.328699
C	1.322906	-1.114970	0.768398
C	0.388724	1.733754	-0.718950
C	-1.029858	1.764672	-0.257458
C	-1.409579	1.477985	1.051627
C	-2.024485	2.031649	-1.196319
C	-3.745231	1.756201	0.481336
C	-0.613637	-2.438237	0.711440
C	-2.748571	1.472415	1.410996
C	-3.357880	2.038961	-0.827925
C	-5.192650	1.726965	0.865294
C	-1.662078	-2.739563	-0.328395
H	3.107617	0.420393	1.579330
H	4.841569	-0.907633	0.586107
H	3.294578	2.576951	0.486569
H	2.938032	1.895700	-1.088596
H	5.392514	1.133719	1.931704
H	6.644227	0.716040	0.768680
H	5.563857	2.060750	0.440284
H	5.987252	-0.320111	-1.491359
H	4.312431	-0.676693	-1.858967
H	4.870538	0.995518	-1.811501
H	2.233579	-0.744294	-0.993098
H	1.046832	2.219260	1.146808
H	-0.673911	1.227941	1.805808
H	-1.754753	2.247398	-2.222017
H	-1.049008	-1.782303	1.467867
H	-0.303993	-3.367992	1.195953
H	-3.020324	1.240089	2.433760
H	-4.112546	2.265820	-1.571734
H	-5.771801	2.459820	0.303581
H	-5.629092	0.746822	0.659452
H	-5.332049	1.926812	1.927357

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	1.336983
F2	C24	1.336487
F3	C24	1.337064
O4	C14	1.345715
O4	C20	1.411470
O5	C14	1.213822
O6	C15	1.226232
N7	H35	1.010583
N7	C14	1.340953
N7	C9	1.449006
N8	C11	1.443244
N8	H36	1.007603
N8	C15	1.345480
C9	C10	1.535474
C9	H25	1.091303
C9	C11	1.538027
C10	H26	1.094884
C10	C13	1.525283
C10	C12	1.524890
C11	H28	1.088838
C11	H27	1.089941
C12	H30	1.090994
C12	H31	1.091631
C12	H29	1.092007
C13	H33	1.091722
C13	H32	1.091226
C13	H34	1.091558
C15	C16	1.492081
C16	C17	1.392868
C16	C18	1.393564
C17	C21	1.386390
C17	H37	1.082829
C18	H38	1.082294
C18	C22	1.383369
C19	C23	1.497765
C19	C22	1.394331
C19	C21	1.392169
C20	H39	1.091778
C20	H40	1.093196
C20	C24	1.507078
C21	H41	1.083453
C22	H42	1.083622
C23	H43	1.089960
C23	H45	1.089655
C23	H44	1.092489

Solvation input


CPCM Dielectric	-0.03772358Eh
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	-1257.31876004	Eh
Nuclear Repulsion	2268.61849216	Eh
Electronic Energy	-3525.93725220	Eh
One Electron Energy	-6233.21501814	Eh
Two Electron Energy	2707.27776594	Eh
Potential Energy	-2509.52292259	Eh
Kinetic Energy	1252.20416255	Eh
Virial Ratio	2.00408448
Dispersion correction	-0.023978895	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	26.34765	-25.65586	0.69180
y	23.90195	-23.19625	0.70570
z	7.25585	-5.70635	1.54951
μ [Debye]			4.67136

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1257.31876004	Eh
Final Single Point Energy	-1257.34273894
CPCM Dielectric	-0.03772358	Eh
Nuclear Repulsion	2268.61849216	Eh
Dispersion correction	-0.023978895	Eh

Report data

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