Sulfoxaflor_CONF27_octanol

Title:	Sulfoxaflor_CONF27_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/352581
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_CONF27_octanol
S	-2.498076	0.348917	0.615332
F	4.360381	-1.800088	0.001476
F	4.689569	0.229993	-0.636628
F	4.185891	-0.182135	1.411418
O	-1.904478	1.349869	1.500576
N	-4.047658	0.420465	0.341402
N	1.997896	0.826683	0.008179
N	-5.073214	2.495817	-0.523108
C	-1.588460	0.383853	-0.977765
C	-0.148478	0.055499	-0.706790
C	-2.279868	-0.477037	-2.018803
C	-2.323736	-1.276438	1.280022
C	0.371304	-1.216274	-0.897555
C	0.723325	1.046406	-0.251707
C	1.710687	-1.455056	-0.628305
C	2.473165	-0.396822	-0.174001
C	3.935101	-0.543698	0.150466
C	-4.549523	1.542876	-0.118078
H	-1.673140	1.440340	-1.257733
H	-3.270096	-0.091892	-2.250126
H	-1.694144	-0.444685	-2.937213
H	-2.379501	-1.520448	-1.723477
H	-2.954001	-1.318901	2.167885
H	-2.648186	-2.023727	0.559910
H	-1.284444	-1.430326	1.561097
H	-0.245893	-2.029006	-1.256634
H	0.369905	2.061376	-0.108123
H	2.125186	-2.441548	-0.777939

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	O5	1.462163
S1	N6	1.575234
S1	C9	1.834824
S1	C12	1.764649
F2	C17	1.334757
F3	C17	1.336913
F4	C17	1.335524
N6	C18	1.312554
N7	C16	1.325155
N7	C14	1.319223
N8	C18	1.160344
C9	H19	1.096229
C9	C11	1.517543
C9	C10	1.501596
C10	C14	1.396079
C10	C13	1.387073
C11	H22	1.088968
C11	H21	1.089769
C11	H20	1.087381
C12	H25	1.087572
C12	H24	1.087322
C12	H23	1.089650
C13	C15	1.386888
C13	H26	1.081852
C14	H27	1.084291
C15	C16	1.381168
C15	H28	1.080447
C16	C17	1.504695

Solvation input


CPCM Dielectric	-0.04842101Eh
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	-1324.37534467	Eh
Nuclear Repulsion	1500.77761206	Eh
Electronic Energy	-2825.15295673	Eh
One Electron Energy	-4798.70484897	Eh
Two Electron Energy	1973.55189224	Eh
Potential Energy	-2644.33425916	Eh
Kinetic Energy	1319.95891449	Eh
Virial Ratio	2.00334588
Dispersion correction	-0.014224082	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-25.24079	26.13070	0.88991
y	-6.04369	1.76557	-4.27812
z	-6.31400	5.22704	-1.08696
μ [Debye]			11.44535

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1324.37534467	Eh
Final Single Point Energy	-1324.38956875
CPCM Dielectric	-0.04842101	Eh
Nuclear Repulsion	1500.77761206	Eh
Dispersion correction	-0.014224082	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License