fenoxasulfone_CONF101_octanol

Title:	fenoxasulfone_CONF101_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/367812
Program:	Orca 5.0.2 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C14H17Cl2NO4S
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

39
fenoxasulfone_CONF101_octanol
Cl	0.858055	-3.327002	0.994028
Cl	-3.460660	0.627012	-1.037606
S	2.480921	-0.122503	0.131442
O	1.689916	3.214841	-1.580463
O	3.875789	-0.462181	-0.125132
O	1.969648	-0.215522	1.492563
O	-3.886032	-1.524486	0.796317
N	1.677543	1.878851	-1.421579
C	2.531288	3.846692	-0.551376
C	2.788131	2.706428	0.449517
C	2.275679	1.564756	-0.352453
C	1.746150	4.998215	0.036983
C	3.808867	4.299953	-1.230920
C	1.439077	-1.077346	-1.001258
C	0.044901	-1.220059	-0.500206
C	-0.321763	-2.208020	0.406080
C	-0.951898	-0.347318	-0.931002
C	-2.249578	-0.468462	-0.483616
C	-1.621883	-2.346653	0.864380
C	-2.610286	-1.473547	0.422065
C	-4.310928	-2.536051	1.709533
C	-5.790834	-2.362067	1.934635
H	3.843359	2.604009	0.706644
H	2.224490	2.811674	1.379865
H	1.514481	5.748076	-0.720715
H	0.812388	4.655788	0.484685
H	2.333084	5.485217	0.816481
H	3.601250	5.026336	-2.017961
H	4.468151	4.774590	-0.502905
H	4.348938	3.459271	-1.670358
H	1.959653	-2.031702	-1.102660
H	1.484175	-0.581425	-1.971396
H	-0.700839	0.436641	-1.633962
H	-1.853301	-3.135335	1.566491
H	-3.763390	-2.440971	2.652687
H	-4.098948	-3.526070	1.293441
H	-6.352622	-2.466585	1.005678
H	-6.019466	-1.391071	2.374755
H	-6.140254	-3.131384	2.623716

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	C16	1.729096
Cl2	C18	1.724438
S3	C14	1.811125
S3	O5	1.458379
S3	O6	1.456950
S3	C11	1.767236
O4	C9	1.471789
O4	N8	1.345461
O7	C20	1.330484
O7	C21	1.427503
N8	C11	1.264695
C9	C12	1.512816
C9	C13	1.516388
C9	C10	1.538817
C10	H24	1.092847
C10	H23	1.090922
C10	C11	1.486330
C12	H25	1.090903
C12	H27	1.090541
C12	H26	1.090690
C13	H30	1.091572
C13	H28	1.090949
C13	H29	1.090844
C14	H31	1.091823
C14	H32	1.090477
C14	C15	1.488337
C15	C16	1.389915
C15	C17	1.393151
C16	C19	1.385485
C17	C18	1.377971
C17	H33	1.082486
C18	C20	1.400201
C19	H34	1.080987
C19	C20	1.391006
C21	H35	1.094704
C21	C22	1.507005
C21	H36	1.094626
C22	H39	1.090310
C22	H37	1.090638
C22	H38	1.090326

Solvation input


CPCM Dielectric	-0.03199335Eh
Parameters:
Epsilon	9.8629
Refrac	1.4295
Epsilon function type	CPCM
Radii (Å):
Cl	2.3800
S	2.4900
O	1.6280
N	1.8900
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-2218.04262650	Eh
Nuclear Repulsion	2359.80675787	Eh
Electronic Energy	-4577.84938437	Eh
One Electron Energy	-7741.73235652	Eh
Two Electron Energy	3163.88297215	Eh
Potential Energy	-4430.08986303	Eh
Kinetic Energy	2212.04723653	Eh
Virial Ratio	2.00271034
Dispersion correction	-0.020612281	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	0.27063	-1.11523	-0.84460
y	18.94774	-18.28974	0.65800
z	4.77023	-4.41915	0.35108
μ [Debye]			2.86398

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2218.0426265	Eh
Final Single Point Energy	-2218.06323878
CPCM Dielectric	-0.03199335	Eh
Nuclear Repulsion	2359.80675787	Eh
Dispersion correction	-0.020612281	Eh

Report data

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