Sulfoxaflor_CONF28_water

Title:	Sulfoxaflor_CONF28_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/352563
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_CONF28_water
S	-2.451636	0.555637	0.231355
F	4.642428	0.533434	0.291127
F	3.993055	-1.086819	1.547559
F	4.525126	-1.466714	-0.498835
O	-1.782025	1.715182	0.824296
N	-3.904139	0.764784	-0.349918
N	1.733306	-1.441785	-0.038154
N	-5.668756	1.646636	1.141211
C	-1.547654	-0.038651	-1.226508
C	-0.099202	-0.138940	-0.842571
C	-2.174725	-1.290289	-1.814842
C	-2.471202	-0.751669	1.430915
C	0.722109	0.976297	-0.918626
C	0.465544	-1.331121	-0.396467
C	2.052898	0.870556	-0.548850
C	2.497716	-0.361786	-0.110572
C	3.922675	-0.589192	0.310029
C	-4.812372	1.228042	0.475097
H	-1.677201	0.798114	-1.920873
H	-3.191453	-1.096283	-2.146191
H	-1.589521	-1.580793	-2.686632
H	-2.187519	-2.132961	-1.126688
H	-1.453643	-0.946760	1.765042
H	-3.067540	-0.395324	2.271631
H	-2.923340	-1.645436	1.009470
H	0.335334	1.920482	-1.278673
H	-0.125654	-2.235629	-0.324491
H	2.703905	1.730383	-0.608675

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	C9	1.815414
S1	N6	1.578412
S1	O5	1.464412
S1	C12	1.774366
F2	C17	1.333676
F3	C17	1.335690
F4	C17	1.336882
N6	C18	1.311543
N7	C16	1.325128
N7	C14	1.322065
N8	C18	1.162894
C9	H19	1.095035
C9	C11	1.518536
C9	C10	1.501825
C10	C13	1.387116
C10	C14	1.392567
C11	H22	1.088033
C11	H21	1.089438
C11	H20	1.086815
C12	H23	1.088636
C12	H25	1.086676
C12	H24	1.090598
C13	H26	1.081995
C13	C15	1.385249
C14	H27	1.082973
C15	C16	1.381527
C15	H28	1.080135
C16	C17	1.503039

Solvation input


CPCM Dielectric	-0.05475417Eh
Parameters:
Epsilon	78.3550
Refrac	1.3328
Epsilon function type	CPCM
Radii (Å):
S	2.4900
F	1.7300
O	1.5200
N	1.8900
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-1324.37195850	Eh
Nuclear Repulsion	1498.15821486	Eh
Electronic Energy	-2822.53017336	Eh
One Electron Energy	-4793.39948956	Eh
Two Electron Energy	1970.86931620	Eh
Potential Energy	-2644.33954916	Eh
Kinetic Energy	1319.96759066	Eh
Virial Ratio	2.00333672
Dispersion correction	-0.013954982	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-24.61332	26.15179	1.53847
y	-3.29771	1.30378	-1.99393
z	-6.15106	4.22811	-1.92294
μ [Debye]			8.05408

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1324.3719585	Eh
Final Single Point Energy	-1324.38591348
CPCM Dielectric	-0.05475417	Eh
Nuclear Repulsion	1498.15821486	Eh
Dispersion correction	-0.013954982	Eh

Report data

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