bixafen_CONF7_water

Title:	bixafen_CONF7_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/423288
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_CONF7_water
Cl	1.949087	3.180479	-2.513334
Cl	1.003944	4.737583	0.049216
F	4.899366	-3.315537	0.430900
F	-1.391126	1.119607	-0.559578
F	-1.848363	1.075069	1.573635
O	-1.535816	-3.454988	0.882800
N	-0.348886	-1.628078	0.234047
N	-4.910876	-1.378209	-0.133263
N	-4.463925	-0.132465	-0.063083
C	2.005253	-1.158751	0.295466
C	0.967703	-2.103628	0.339810
C	-2.764284	-1.579691	0.242205
C	1.730249	0.297405	0.227408
C	-3.169566	-0.226692	0.158867
C	-1.500213	-2.296579	0.489545
C	-3.941832	-2.276793	0.049818
C	3.329462	-1.577435	0.313755
C	1.292987	-3.458006	0.426320
C	1.924244	0.986144	-0.964017
C	1.304401	0.992471	1.354763
C	3.615821	-2.922829	0.402322
C	2.616163	-3.868045	0.465126
C	-2.419324	1.038361	0.340856
C	-6.308077	-1.638492	-0.392901
C	1.700594	2.352249	-1.024693
C	1.085849	2.356977	1.296837
C	1.282487	3.040483	0.107989
H	-0.430942	-0.687981	-0.121501
H	-4.131607	-3.336901	0.020336
H	4.129135	-0.849014	0.275442
H	0.523632	-4.210252	0.450111
H	2.248759	0.457543	-1.850497
H	1.153921	0.470578	2.290035
H	-3.054595	1.913456	0.213126
H	2.854710	-4.921019	0.532288
H	-6.586626	-1.261397	-1.373855
H	-6.475723	-2.710022	-0.363805
H	-6.924168	-1.162035	0.365233
H	0.764657	2.893720	2.178452

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	1.721559
Cl2	C27	1.720811
F3	C21	1.342581
F4	C23	1.369151
F5	C23	1.359076
O6	C15	1.223858
N7	C15	1.355628
N7	H28	1.008429
N7	C11	1.403831
N8	N9	1.325356
N8	C24	1.444759
N8	C16	1.334173
N9	C14	1.316627
C10	C13	1.483459
C10	C17	1.388942
C10	C11	1.404019
C11	C18	1.395576
C12	C15	1.474103
C12	C16	1.381877
C12	C14	1.414852
C13	C20	1.391184
C13	C19	1.389780
C14	C23	1.482006
C16	H29	1.077364
C17	C21	1.378380
C17	H30	1.082378
C18	C22	1.385797
C18	H31	1.076265
C19	C25	1.385620
C19	H32	1.081932
C20	C26	1.383111
C20	H33	1.081550
C21	C22	1.377205
C22	H35	1.081744
C23	H34	1.088887
C24	H37	1.084955
C24	H36	1.087226
C24	H38	1.086898
C25	C27	1.389765
C26	H39	1.080973
C26	C27	1.385354

Solvation input


CPCM Dielectric	-0.03164500Eh
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	-2152.71898480	Eh
Nuclear Repulsion	2794.19170743	Eh
Electronic Energy	-4946.91069223	Eh
One Electron Energy	-8516.42425919	Eh
Two Electron Energy	3569.51356696	Eh
Potential Energy	-4299.36635703	Eh
Kinetic Energy	2146.64737223	Eh
Virial Ratio	2.00282842
Dispersion correction	-0.022054621	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-20.41571	17.96338	-2.45233
y	-22.26073	21.85639	-0.40434
z	4.33735	-4.66217	-0.32481
μ [Debye]			6.37121

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2152.7189848	Eh
Final Single Point Energy	-2152.74103942
CPCM Dielectric	-0.031645	Eh
Nuclear Repulsion	2794.19170743	Eh
Dispersion correction	-0.022054621	Eh

Report data

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