tolprocarb_CONF85_octanol

Title:	tolprocarb_CONF85_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/399762
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_CONF85_octanol
F	-2.738895	-3.256070	0.177240
F	-2.087640	-1.488727	-0.877976
F	-1.277469	-3.411305	-1.398879
O	0.500280	-1.876280	0.007231
O	1.172511	-0.954296	1.947910
O	0.624444	1.353427	-1.889819
N	2.332140	-0.638385	0.010387
N	1.318549	1.984610	0.165121
C	3.199878	0.419351	0.488584
C	4.675226	0.108765	0.194546
C	2.727358	1.773253	-0.066076
C	5.595205	1.096057	0.904735
C	5.006523	0.034812	-1.292598
C	1.328874	-1.124153	0.756496
C	0.368428	1.669678	-0.733056
C	-1.044966	1.735540	-0.259181
C	-1.410741	1.508775	1.065424
C	-2.048584	1.964521	-1.198199
C	-3.751909	1.767110	0.508557
C	-0.596639	-2.473436	0.665734
C	-2.745845	1.522241	1.439138
C	-3.377864	1.992116	-0.815881
C	-5.195494	1.755821	0.907571
C	-1.676686	-2.655509	-0.371270
H	3.088695	0.447163	1.573952
H	4.857558	-0.880313	0.627362
H	3.280126	2.580218	0.414884
H	2.919582	1.846506	-1.135754
H	5.530342	2.100178	0.481102
H	5.362933	1.167588	1.969436
H	6.635470	0.778357	0.818807
H	6.034380	-0.304681	-1.431031
H	4.368349	-0.666708	-1.833732
H	4.921879	1.007038	-1.781942
H	2.285067	-0.790249	-0.987576
H	1.042976	2.262317	1.093687
H	-0.667287	1.287399	1.821006
H	-1.789979	2.133580	-2.235566
H	-0.988720	-1.852502	1.473307
H	-0.321251	-3.446730	1.080996
H	-3.006722	1.334355	2.473827
H	-4.140068	2.188300	-1.560799
H	-5.633688	0.767312	0.750963
H	-5.325082	2.003964	1.960697
H	-5.780123	2.462362	0.318385

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	1.337843
F2	C24	1.336793
F3	C24	1.336631
O4	C14	1.346722
O4	C20	1.411897
O5	C14	1.213577
O6	C15	1.226238
N7	H35	1.010549
N7	C14	1.341340
N7	C9	1.449292
N8	C11	1.443214
N8	H36	1.007619
N8	C15	1.344855
C9	C10	1.536090
C9	H25	1.091402
C9	C11	1.537522
C10	H26	1.094920
C10	C13	1.525393
C10	C12	1.524951
C11	H27	1.089985
C11	H28	1.089278
C12	H31	1.091086
C12	H29	1.091756
C12	H30	1.092088
C13	H33	1.091889
C13	H32	1.091288
C13	H34	1.091717
C15	C16	1.492172
C16	C18	1.393354
C16	C17	1.392764
C17	C21	1.386487
C17	H37	1.082883
C18	H38	1.082399
C18	C22	1.383443
C19	C21	1.392159
C19	C23	1.497757
C19	C22	1.394515
C20	C24	1.508320
C20	H39	1.091541
C20	H40	1.093427
C21	H41	1.083485
C22	H42	1.083672
C23	H45	1.090014
C23	H44	1.089698
C23	H43	1.092561

Solvation input


CPCM Dielectric	-0.03783093Eh
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	-1257.31846858	Eh
Nuclear Repulsion	2274.75456146	Eh
Electronic Energy	-3532.07303004	Eh
One Electron Energy	-6245.69619382	Eh
Two Electron Energy	2713.62316378	Eh
Potential Energy	-2509.51334579	Eh
Kinetic Energy	1252.19487721	Eh
Virial Ratio	2.00409169
Dispersion correction	-0.024111936	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	26.61829	-25.83688	0.78141
y	23.43811	-22.69830	0.73981
z	7.67540	-6.14758	1.52782
μ [Debye]			4.74993

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1257.31846858	Eh
Final Single Point Energy	-1257.34258051
CPCM Dielectric	-0.03783093	Eh
Nuclear Repulsion	2274.75456146	Eh
Dispersion correction	-0.024111936	Eh

Report data

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