bixafen_CONF10_octanol

Title:	bixafen_CONF10_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/423332
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_CONF10_octanol
Cl	0.726012	3.422738	1.840469
Cl	1.237612	4.635732	-1.015074
F	4.936932	-3.416844	0.404145
F	-1.289046	0.955920	-1.283802
F	-1.664952	1.367150	0.826018
O	-1.398050	-3.133726	1.218953
N	-0.257256	-1.617662	-0.027040
N	-4.817523	-1.333967	-0.188063
N	-4.354556	-0.114947	-0.419697
C	2.114416	-1.201292	-0.009857
C	1.051225	-2.104113	0.129451
C	-2.661183	-1.485767	0.150727
C	1.879011	0.241499	-0.259680
C	-3.053466	-0.180389	-0.228528
C	-1.387776	-2.142108	0.506685
C	-3.851365	-2.185118	0.166992
C	3.425729	-1.655973	0.070409
C	1.330739	-3.452213	0.353687
C	1.438457	1.066939	0.767363
C	2.116417	0.788204	-1.516949
C	3.667793	-2.991287	0.311025
C	2.638699	-3.897204	0.453947
C	-2.283746	1.080161	-0.349474
C	-6.230808	-1.621566	-0.300498
C	1.248880	2.420662	0.543771
C	1.916519	2.138421	-1.745491
C	1.482351	2.958407	-0.716287
H	-0.353722	-0.809538	-0.622820
H	-4.054122	-3.219801	0.392495
H	4.249489	-0.961683	-0.036752
H	0.535453	-4.174640	0.437271
H	1.257238	0.659245	1.752932
H	2.454369	0.157905	-2.328998
H	-2.917619	1.919349	-0.636408
H	2.844652	-4.944811	0.629769
H	-6.729896	-0.743070	-0.696460
H	-6.391972	-2.458275	-0.976285
H	-6.648822	-1.861286	0.674893
H	2.098745	2.555695	-2.726343

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	1.720167
Cl2	C27	1.721218
F3	C21	1.341821
F4	C23	1.370340
F5	C23	1.359062
O6	C15	1.220958
N7	C15	1.355722
N7	H28	1.008625
N7	C11	1.404723
N8	N9	1.324388
N8	C16	1.335658
N8	C24	1.446627
N9	C14	1.316687
C10	C17	1.390223
C10	C11	1.401737
C10	C13	1.483062
C11	C18	1.394913
C12	C14	1.414826
C12	C16	1.380540
C12	C15	1.476162
C13	C19	1.389337
C13	C20	1.391393
C14	C23	1.481919
C16	H29	1.078207
C17	C21	1.378243
C17	H30	1.082637
C18	C22	1.385218
C18	H31	1.077667
C19	C25	1.385099
C19	H32	1.081851
C20	H33	1.082087
C20	C26	1.383935
C21	C22	1.378458
C22	H35	1.082040
C23	H34	1.090120
C24	H37	1.087540
C24	H38	1.087929
C24	H36	1.085187
C25	C27	1.389757
C26	C27	1.385691
C26	H39	1.081385

Solvation input


CPCM Dielectric	-0.02823365Eh
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	-2152.72803094	Eh
Nuclear Repulsion	2816.26335343	Eh
Electronic Energy	-4968.99138437	Eh
One Electron Energy	-8560.89385478	Eh
Two Electron Energy	3591.90247041	Eh
Potential Energy	-4299.36578446	Eh
Kinetic Energy	2146.63775352	Eh
Virial Ratio	2.00283712
Dispersion correction	-0.022350104	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-17.31849	15.20486	-2.11363
y	-23.04380	22.24749	-0.79631
z	-5.12982	3.52217	-1.60765
μ [Debye]			7.04682

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2152.72803094	Eh
Final Single Point Energy	-2152.75038104
CPCM Dielectric	-0.02823365	Eh
Nuclear Repulsion	2816.26335343	Eh
Dispersion correction	-0.022350104	Eh

Report data

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