fenoxasulfone_CONF119_octanol

Title:	fenoxasulfone_CONF119_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/367802
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_CONF119_octanol
Cl	-0.401529	1.574087	1.973701
Cl	-1.869552	-3.881955	-0.575556
S	2.683991	-0.378081	0.220330
O	0.612402	2.174802	-1.698588
O	2.549561	-1.454659	-0.751369
O	4.000476	-0.014464	0.731380
O	-3.592071	-1.612645	-0.355082
N	1.016962	0.969748	-1.282269
C	1.543268	3.220914	-1.238899
C	2.420551	2.488683	-0.207326
C	1.994060	1.091200	-0.482804
C	0.715609	4.345262	-0.656790
C	2.345971	3.659947	-2.447880
C	1.612990	-0.755685	1.630379
C	0.202089	-0.955598	1.197114
C	-0.765741	0.039335	1.257803
C	-0.174581	-2.172380	0.628815
C	-1.442554	-2.368614	0.131205
C	-2.047596	-0.139099	0.762542
C	-2.400682	-1.347742	0.173056
C	-4.576423	-0.580704	-0.421866
C	-5.761671	-1.122854	-1.178386
H	3.485288	2.642921	-0.384753
H	2.211556	2.779806	0.825111
H	0.104869	4.002935	0.178451
H	1.370906	5.136235	-0.291569
H	0.057607	4.781214	-1.409753
H	3.055905	4.435789	-2.159326
H	2.913459	2.830270	-2.873356
H	1.698856	4.069669	-3.224603
H	1.747976	0.042900	2.359689
H	2.045031	-1.667246	2.052602
H	0.545430	-2.978438	0.578040
H	-2.759565	0.671022	0.835272
H	-4.163756	0.294438	-0.933120
H	-4.866582	-0.276921	0.588642
H	-6.194134	-1.991651	-0.681742
H	-5.492246	-1.400890	-2.197663
H	-6.531554	-0.353416	-1.235192

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	1.732231
Cl2	C18	1.723960
S3	O6	1.458260
S3	C14	1.810488
S3	C11	1.768951
S3	O5	1.456465
O4	N8	1.337589
O4	C9	1.473830
O7	C21	1.427694
O7	C20	1.329854
N8	C11	1.268312
C9	C10	1.539458
C9	C12	1.512623
C9	C13	1.516152
C10	H24	1.092867
C10	H23	1.090383
C10	C11	1.486856
C12	H26	1.090155
C12	H27	1.090859
C12	H25	1.089871
C13	H29	1.091529
C13	H30	1.090838
C13	H28	1.090505
C14	H32	1.093561
C14	H31	1.089886
C14	C15	1.489404
C15	C17	1.394777
C15	C16	1.389341
C16	C19	1.385740
C17	H33	1.082000
C17	C18	1.376183
C18	C20	1.400693
C19	H34	1.080965
C19	C20	1.390317
C21	H36	1.094350
C21	H35	1.094325
C21	C22	1.507004
C22	H38	1.090330
C22	H37	1.090178
C22	H39	1.089946

Solvation input


CPCM Dielectric	-0.03618573Eh
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	-2218.04230251	Eh
Nuclear Repulsion	2439.80114050	Eh
Electronic Energy	-4657.84344301	Eh
One Electron Energy	-7901.66216568	Eh
Two Electron Energy	3243.81872267	Eh
Potential Energy	-4430.08970706	Eh
Kinetic Energy	2212.04740455	Eh
Virial Ratio	2.00271011
Dispersion correction	-0.023225468	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-6.71134	5.12788	-1.58346
y	24.94209	-22.04820	2.89388
z	-8.93666	10.23223	1.29557
μ [Debye]			9.00830

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2218.04230251	Eh
Final Single Point Energy	-2218.06552798
CPCM Dielectric	-0.03618573	Eh
Nuclear Repulsion	2439.8011405	Eh
Dispersion correction	-0.023225468	Eh

Report data

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