Sulfoxaflor_CONF32_octanol

Title:	Sulfoxaflor_CONF32_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/352576
Program:	Orca 5.0.2 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C10H10F3N3OS
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

28
Sulfoxaflor_CONF32_octanol
S	-2.721895	-0.076328	0.171081
F	4.471430	0.075216	-0.850687
F	3.762863	1.320698	0.750729
F	4.159589	-0.764599	1.106559
O	-2.385755	-0.420287	1.551364
N	-2.393573	1.372082	-0.347101
N	1.651121	-1.184414	0.520310
N	-3.011773	3.367506	0.969984
C	-1.785117	-1.107691	-0.995783
C	-0.339528	-0.793346	-0.738989
C	-2.187697	-2.562372	-0.814977
C	-4.445444	-0.409881	-0.104469
C	0.305076	0.211911	-1.450124
C	0.388022	-1.464129	0.237890
C	1.624386	0.507711	-1.162366
C	2.243758	-0.219988	-0.157912
C	3.668689	0.094094	0.220425
C	-2.743239	2.402395	0.383944
H	-2.079049	-0.750512	-1.985572
H	-3.209801	-2.731586	-1.149051
H	-1.537853	-3.180266	-1.432982
H	-2.099007	-2.906245	0.214177
H	-4.681465	-1.420143	0.224101
H	-5.004756	0.307479	0.497471
H	-4.683484	-0.274201	-1.157644
H	-0.217466	0.757771	-2.224673
H	-0.055919	-2.264633	0.816694
H	2.142560	1.286467	-1.705847

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

MOLECULAR INFO


Multiplicity	1
Charge	0

Bond distances

Atom1	Atom2	Distance
S1	C12	1.777022
S1	N6	1.572959
S1	O5	1.461670
S1	C9	1.817370
F2	C17	1.338667
F3	C17	1.339645
F4	C17	1.327995
N6	C18	1.310816
N7	C14	1.324168
N7	C16	1.319591
N8	C18	1.160600
C9	C11	1.520151
C9	H19	1.092545
C9	C10	1.501494
C10	C14	1.390529
C10	C13	1.389881
C11	H21	1.089046
C11	H22	1.088702
C11	H20	1.088547
C12	H25	1.088232
C12	H24	1.090764
C12	H23	1.088252
C13	C15	1.382346
C13	H26	1.082100
C14	H27	1.083007
C15	H28	1.081821
C15	C16	1.386397
C16	C17	1.507387

Solvation input


CPCM Dielectric	-0.04918495Eh
Parameters:
Epsilon	9.8629
Refrac	1.4295
Epsilon function type	CPCM
Radii (Å):
S	2.4900
F	1.7300
O	1.6280
N	1.8900
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-1324.37428658	Eh
Nuclear Repulsion	1512.92700668	Eh
Electronic Energy	-2837.30129325	Eh
One Electron Energy	-4824.21071127	Eh
Two Electron Energy	1986.90941801	Eh
Potential Energy	-2644.35071207	Eh
Kinetic Energy	1319.97642550	Eh
Virial Ratio	2.00333177
Dispersion correction	-0.013868957	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-31.48000	29.05987	-2.42013
y	-11.08341	7.54609	-3.53732
z	-8.38110	4.89304	-3.48806
μ [Debye]			14.04588

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1324.37428658	Eh
Final Single Point Energy	-1324.38815553
CPCM Dielectric	-0.04918495	Eh
Nuclear Repulsion	1512.92700668	Eh
Dispersion correction	-0.013868957	Eh

Report data

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