fenoxasulfone_CONF118_octanol

Title:	fenoxasulfone_CONF118_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/367803
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_CONF118_octanol
Cl	-0.475229	1.534988	1.884960
Cl	-1.962047	-3.881745	-0.737377
S	2.624829	-0.379539	0.101148
O	0.669816	2.362622	-1.665730
O	2.447924	-1.386423	-0.936186
O	3.955203	-0.105671	0.632811
O	-3.701428	-1.637869	-0.416566
N	1.035754	1.119732	-1.333644
C	1.620506	3.345819	-1.115231
C	2.446241	2.517871	-0.113943
C	1.994520	1.156443	-0.504672
C	0.815067	4.456436	-0.478962
C	2.467667	3.837073	-2.272988
C	1.540181	-0.791879	1.488579
C	0.127910	-0.976822	1.050538
C	-0.843733	0.011708	1.146837
C	-0.253181	-2.183552	0.463590
C	-1.530532	-2.379192	-0.009709
C	-2.135991	-0.167015	0.678136
C	-2.496787	-1.368899	0.078947
C	-4.718199	-0.636533	-0.376173
C	-5.946749	-1.201347	-1.041511
H	3.519696	2.656914	-0.245980
H	2.210014	2.738107	0.930409
H	0.177414	4.082588	0.322081
H	1.486504	5.202391	-0.052961
H	0.185693	4.959215	-1.214756
H	3.189519	4.574266	-1.919399
H	3.025029	3.020532	-2.735616
H	1.851866	4.311444	-3.038231
H	1.675426	-0.015243	2.241736
H	1.964573	-1.716383	1.890105
H	0.469642	-2.984715	0.384477
H	-2.850944	0.637143	0.781769
H	-4.375988	0.262110	-0.898603
H	-4.931962	-0.364210	0.662101
H	-5.755581	-1.458560	-2.083643
H	-6.739433	-0.453460	-1.022424
H	-6.312733	-2.088396	-0.523838

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	1.732340
Cl2	C18	1.724347
S3	O6	1.458617
S3	C14	1.808715
S3	C11	1.767356
S3	O5	1.456425
O4	N8	1.337523
O4	C9	1.474292
O7	C21	1.427630
O7	C20	1.330052
N8	C11	1.267980
C9	C10	1.539452
C9	C12	1.512296
C9	C13	1.516382
C10	H24	1.093151
C10	H23	1.090446
C10	C11	1.486677
C12	H26	1.090300
C12	H25	1.089970
C12	H27	1.091005
C13	H29	1.091520
C13	H30	1.090796
C13	H28	1.090664
C14	H32	1.093636
C14	H31	1.090275
C14	C15	1.490165
C15	C17	1.394968
C15	C16	1.389444
C16	C19	1.386201
C17	H33	1.081940
C17	C18	1.376195
C18	C20	1.400786
C19	H34	1.081003
C19	C20	1.390585
C21	H36	1.094471
C21	H35	1.094349
C21	C22	1.506992
C22	H37	1.090295
C22	H39	1.090314
C22	H38	1.089976

Solvation input


CPCM Dielectric	-0.03667793Eh
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	-2218.04295592	Eh
Nuclear Repulsion	2430.43561748	Eh
Electronic Energy	-4648.47857340	Eh
One Electron Energy	-7882.91498503	Eh
Two Electron Energy	3234.43641163	Eh
Potential Energy	-4430.08241981	Eh
Kinetic Energy	2212.03946389	Eh
Virial Ratio	2.00271401
Dispersion correction	-0.023025425	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-6.24529	4.69448	-1.55081
y	25.10787	-22.28988	2.81798
z	-6.55837	8.12852	1.57014
μ [Debye]			9.09786

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2218.04295592	Eh
Final Single Point Energy	-2218.06598134
CPCM Dielectric	-0.03667793	Eh
Nuclear Repulsion	2430.43561748	Eh
Dispersion correction	-0.023025425	Eh

Report data

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