bixafen_CONF8_water

Title:	bixafen_CONF8_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/423287
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_CONF8_water
Cl	1.612407	3.269952	-2.264558
Cl	0.945701	4.735753	0.434166
F	4.927960	-3.298511	0.169644
F	-1.432294	0.308908	-1.805723
F	-1.398239	1.299677	0.134061
O	-1.527340	-3.551984	0.500949
N	-0.319261	-1.624485	0.472970
N	-4.882238	-1.214526	0.306395
N	-4.370685	-0.107798	-0.214571
C	2.030382	-1.151578	0.374125
C	0.998249	-2.102524	0.441435
C	-2.723190	-1.563905	0.273005
C	1.746122	0.304924	0.390708
C	-3.067250	-0.292286	-0.243441
C	-1.474811	-2.332352	0.420266
C	-3.944549	-2.115543	0.606124
C	3.352675	-1.564108	0.278974
C	1.332155	-3.457862	0.442180
C	1.794490	1.031951	-0.792312
C	1.445174	0.959818	1.581576
C	3.646162	-2.911038	0.265004
C	2.654859	-3.862181	0.352691
C	-2.236398	0.790758	-0.820800
C	-6.307995	-1.352021	0.513730
C	1.551676	2.395534	-0.783696
C	1.202988	2.322433	1.591044
C	1.254578	3.043487	0.409138
H	-0.403574	-0.620108	0.505856
H	-4.189171	-3.073189	1.035751
H	4.146161	-0.830345	0.220779
H	0.570188	-4.214126	0.509110
H	2.021774	0.534992	-1.725767
H	1.406350	0.408038	2.511453
H	-2.840602	1.606516	-1.216045
H	2.898016	-4.916233	0.349919
H	-6.810459	-0.519162	0.033985
H	-6.659101	-2.280953	0.072421
H	-6.541400	-1.347592	1.575800
H	0.974240	2.826578	2.519657

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	1.720828
Cl2	C27	1.720406
F3	C21	1.342473
F4	C23	1.359719
F5	C23	1.368674
O6	C15	1.223426
N7	C15	1.356152
N7	H28	1.008446
N7	C11	1.401909
N8	N9	1.325873
N8	C16	1.334515
N8	C24	1.447299
N9	C14	1.316743
C10	C13	1.484074
C10	C11	1.405036
C10	C17	1.388414
C11	C18	1.395863
C12	C15	1.473311
C12	C16	1.380938
C12	C14	1.414959
C13	C19	1.389404
C13	C20	1.391985
C14	C23	1.482108
C16	H29	1.077731
C17	H30	1.082319
C17	C21	1.378604
C18	C22	1.386012
C18	H31	1.075643
C19	H32	1.081649
C19	C25	1.385060
C20	H33	1.081961
C20	C26	1.384003
C21	C22	1.376606
C22	H35	1.081739
C23	H34	1.089377
C24	H38	1.087424
C24	H37	1.086712
C24	H36	1.084564
C25	C27	1.389591
C26	C27	1.385454
C26	H39	1.081115

Solvation input


CPCM Dielectric	-0.03172200Eh
Parameters:
Epsilon	78.3550
Refrac	1.0000
Epsilon function type	CPCM
Radii (Å):
Cl	2.3800
F	1.7300
O	1.5200
N	1.8900
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-2152.71820177	Eh
Nuclear Repulsion	2805.40628709	Eh
Electronic Energy	-4958.12448885	Eh
One Electron Energy	-8538.99450634	Eh
Two Electron Energy	3580.87001749	Eh
Potential Energy	-4299.36438607	Eh
Kinetic Energy	2146.64618430	Eh
Virial Ratio	2.00282861
Dispersion correction	-0.022072367	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-19.86370	17.42873	-2.43496
y	-20.88718	20.84688	-0.04029
z	9.96076	-8.75816	1.20260
μ [Debye]			6.90365

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2152.71820177	Eh
Final Single Point Energy	-2152.74027414
CPCM Dielectric	-0.031722	Eh
Nuclear Repulsion	2805.40628709	Eh
Dispersion correction	-0.022072367	Eh

Report data

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