bixafen_CONF58_octanol

Title:	bixafen_CONF58_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/423312
Program:	Orca 4.2.1 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C18H12Cl2F3N3O
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

39
bixafen_CONF58_octanol
Cl	-0.378817	3.010975	1.844269
Cl	1.337150	5.042186	0.156436
F	5.254336	-3.089020	0.262957
F	-3.925544	-2.908482	1.304577
F	-3.755099	-3.430353	-0.808628
O	-1.065879	-2.773538	0.435478
N	0.159114	-1.266672	-0.736576
N	-3.449712	0.895065	-0.623868
N	-4.281341	-0.111174	-0.393720
C	2.460150	-0.836957	-0.132714
C	1.446343	-1.752489	-0.449377
C	-2.158710	-0.852096	-0.376316
C	2.188026	0.615081	-0.046645
C	-3.524994	-1.174730	-0.228754
C	-0.995163	-1.730669	-0.185549
C	-2.171034	0.505888	-0.630309
C	3.753927	-1.300565	0.087143
C	1.736846	-3.111234	-0.511631
C	1.174833	1.099817	0.777623
C	2.943256	1.523399	-0.783304
C	4.007191	-2.654485	0.029691
C	3.018504	-3.572095	-0.259596
C	-4.197123	-2.470493	0.046758
C	-3.952991	2.228521	-0.866886
C	0.906846	2.456868	0.840702
C	2.686064	2.881789	-0.711152
C	1.662142	3.355019	0.093662
H	0.114811	-0.417442	-1.277397
H	-1.374361	1.212308	-0.804415
H	4.549911	-0.609151	0.333271
H	0.967950	-3.819664	-0.781223
H	0.596377	0.422550	1.391872
H	3.731934	1.172328	-1.435595
H	-5.279466	-2.380656	-0.058705
H	3.242115	-4.629576	-0.306473
H	-3.372946	2.953506	-0.300916
H	-3.898475	2.473368	-1.925868
H	-4.987189	2.272530	-0.540988
H	3.277227	3.575676	-1.292923

Atom		x	y	z	BASIS SET
Atom		x	y	z	TYPE	(Primitive) / [Contracted]

MOLECULAR INFO


Multiplicity	1
Charge	0

Bond distances

Atom1	Atom2	Distance
Cl1	C25	1.722530
Cl2	C27	1.719329
F3	C21	1.341121
F4	C23	1.359301
F5	C23	1.359559
O6	C15	1.215833
N7	H28	1.007791
N7	C15	1.360617
N7	C11	1.405511
N8	N9	1.325553
N8	C16	1.336607
N8	C24	1.445840
N9	C14	1.315457
C10	C17	1.391808
C10	C11	1.402241
C10	C13	1.479822
C11	C18	1.390847
C12	C15	1.470416
C12	C14	1.411595
C12	C16	1.381588
C13	C19	1.393179
C13	C20	1.392150
C14	C23	1.485485
C16	H29	1.078902
C17	H30	1.082692
C17	C21	1.378602
C18	C22	1.385122
C18	H31	1.079701
C19	H32	1.081944
C19	C25	1.384696
C20	C26	1.384405
C20	H33	1.082011
C21	C22	1.379564
C22	H35	1.081880
C23	H34	1.091173
C24	H37	1.088285
C24	H36	1.087372
C24	H38	1.085224
C25	C27	1.391120
C26	H39	1.081393
C26	C27	1.385673

Solvation input


CPCM Dielectric	-0.03662266Eh
Parameters:
Epsilon	9.8629
Refrac	1.0000
Epsilon function type	CPCM
Radii (Å):
Cl	2.3800
F	1.7300
O	1.6280
N	1.8900
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-2152.72717830	Eh
Nuclear Repulsion	2754.73898026	Eh
Electronic Energy	-4907.46615857	Eh
One Electron Energy	-8436.60505418	Eh
Two Electron Energy	3529.13889561	Eh
Potential Energy	-4299.37543260	Eh
Kinetic Energy	2146.64825430	Eh
Virial Ratio	2.00283182
Dispersion correction	-0.021702678	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-1.29652	2.03694	0.74042
y	-0.02901	3.09793	3.06892
z	-10.25334	8.15494	-2.09840
μ [Debye]			9.63531

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2152.7271783	Eh
Final Single Point Energy	-2152.74888098
CPCM Dielectric	-0.03662266	Eh
Nuclear Repulsion	2754.73898026	Eh
Dispersion correction	-0.021702678	Eh

Report data

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