bixafen_CONF15_octanol

Title:	bixafen_CONF15_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/423328
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_CONF15_octanol
Cl	-0.030651	2.865193	2.118898
Cl	0.948266	4.692503	-0.252062
F	5.216659	-3.276239	-0.304024
F	-1.599061	-0.259985	2.494314
F	-2.294943	-2.265141	2.000792
O	-0.135304	-0.673178	-1.942391
N	-0.052918	-1.731584	0.049607
N	-4.013687	0.337767	-1.013323
N	-4.045017	0.025273	0.274221
C	2.308850	-1.136992	-0.162585
C	1.302259	-2.104024	-0.041257
C	-2.058222	-0.557732	-0.612756
C	1.998255	0.307330	-0.166925
C	-2.876146	-0.518888	0.541582
C	-0.680306	-0.990371	-0.898963
C	-2.851196	0.019001	-1.585997
C	3.632418	-1.552231	-0.271667
C	1.637705	-3.450660	0.013139
C	1.243966	0.865374	0.859144
C	2.444398	1.126716	-1.198730
C	3.932733	-2.897836	-0.215133
C	2.958758	-3.861576	-0.058703
C	-2.640738	-0.939416	1.945567
C	-5.138955	1.007903	-1.621992
C	0.918851	2.211114	0.838927
C	2.129037	2.473594	-1.216716
C	1.356464	3.019768	-0.203790
H	-0.600333	-2.180378	0.766248
H	-2.652051	0.209896	-2.627988
H	4.428356	-0.824273	-0.365921
H	0.853851	-4.191721	0.104014
H	0.907801	0.254401	1.684470
H	3.024931	0.710857	-2.011736
H	-3.526057	-0.792665	2.563846
H	3.218987	-4.910483	-0.010206
H	-6.060273	0.497942	-1.351603
H	-5.189148	2.043497	-1.289169
H	-5.024430	0.986002	-2.701690
H	2.470922	3.100572	-2.028779

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	1.722701
Cl2	C27	1.722498
F3	C21	1.341475
F4	C23	1.359353
F5	C23	1.371193
O6	C15	1.219172
N7	C15	1.357497
N7	H28	1.007300
N7	C11	1.408358
N8	N9	1.325294
N8	C16	1.334523
N8	C24	1.444226
N9	C14	1.316758
C10	C11	1.401106
C10	C17	1.391458
C10	C13	1.477347
C11	C18	1.388853
C12	C14	1.415276
C12	C15	1.472326
C12	C16	1.381531
C13	C19	1.390389
C13	C20	1.391064
C14	C23	1.484397
C16	H29	1.077889
C17	H30	1.082739
C17	C21	1.379869
C18	H31	1.082523
C18	C22	1.385350
C19	H32	1.080490
C19	C25	1.384603
C20	C26	1.383422
C20	H33	1.082098
C21	C22	1.379091
C22	H35	1.081793
C23	H34	1.089768
C24	H36	1.087197
C24	H38	1.085976
C24	H37	1.088919
C25	C27	1.390210
C26	H39	1.081403
C26	C27	1.386071

Solvation input


CPCM Dielectric	-0.03006834Eh
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	-2152.72923759	Eh
Nuclear Repulsion	2840.19003305	Eh
Electronic Energy	-4992.91927063	Eh
One Electron Energy	-8609.42611050	Eh
Two Electron Energy	3616.50683987	Eh
Potential Energy	-4299.37219002	Eh
Kinetic Energy	2146.64295244	Eh
Virial Ratio	2.00283526
Dispersion correction	-0.022501422	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-10.83927	8.87946	-1.95981
y	-10.11368	9.42800	-0.68567
z	-13.92993	13.18097	-0.74896
μ [Debye]			5.61039

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2152.72923759	Eh
Final Single Point Energy	-2152.75173901
CPCM Dielectric	-0.03006834	Eh
Nuclear Repulsion	2840.19003305	Eh
Dispersion correction	-0.022501422	Eh

Report data

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