fenoxasulfone_CONF109_octanol

Title:	fenoxasulfone_CONF109_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/367806
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_CONF109_octanol
Cl	-0.634984	1.654892	1.608731
Cl	-1.770842	-4.117292	-0.339433
S	2.624632	-0.299269	0.277231
O	0.714265	2.163642	-1.905629
O	2.545289	-1.416524	-0.653143
O	3.913434	0.089702	0.838821
O	-3.564970	-1.909598	-0.522983
N	1.087151	0.975037	-1.416425
C	1.600419	3.228034	-1.404033
C	2.357392	2.544584	-0.252593
C	1.977034	1.134395	-0.526990
C	0.727394	4.382717	-0.967832
C	2.530399	3.600533	-2.542350
C	1.480133	-0.612720	1.643385
C	0.107626	-0.914133	1.148040
C	-0.897483	0.039401	1.041508
C	-0.196837	-2.202962	0.711895
C	-1.431018	-2.509556	0.184077
C	-2.141767	-0.246914	0.503413
C	-2.423653	-1.530029	0.046220
C	-4.609703	-0.965727	-0.765548
C	-5.468076	-0.717866	0.453385
H	3.433894	2.707270	-0.308781
H	2.025340	2.866135	0.737788
H	0.153667	4.782735	-1.804885
H	0.031957	4.083972	-0.183568
H	1.348846	5.188626	-0.576502
H	1.971329	3.962143	-3.406283
H	3.207358	4.394520	-2.224838
H	3.139290	2.750676	-2.856459
H	1.535289	0.246822	2.311896
H	1.920400	-1.466308	2.166254
H	0.551455	-2.979959	0.797526
H	-2.878563	0.541227	0.442586
H	-5.206050	-1.418306	-1.557208
H	-4.198016	-0.036068	-1.168120
H	-4.918555	-0.256906	1.274357
H	-5.912345	-1.645359	0.815487
H	-6.281201	-0.043528	0.181485

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	1.732183
Cl2	C18	1.724633
S3	O6	1.458661
S3	C14	1.809560
S3	C11	1.766790
S3	O5	1.456073
O4	N8	1.338337
O4	C9	1.473023
O7	C20	1.330665
O7	C21	1.428705
N8	C11	1.268220
C9	C10	1.538157
C9	C12	1.511865
C9	C13	1.516372
C10	H24	1.092936
C10	H23	1.090174
C10	C11	1.486136
C12	H27	1.090335
C12	H26	1.089932
C12	H25	1.090795
C13	H30	1.091636
C13	H28	1.090734
C13	H29	1.090643
C14	H32	1.093544
C14	H31	1.090303
C14	C15	1.489964
C15	C17	1.394274
C15	C16	1.389540
C16	C19	1.385556
C17	H33	1.082127
C17	C18	1.376879
C18	C20	1.401357
C19	H34	1.080618
C19	C20	1.390996
C21	C22	1.511303
C21	H35	1.089579
C21	H36	1.093534
C22	H37	1.090162
C22	H39	1.090795
C22	H38	1.090292

Solvation input


CPCM Dielectric	-0.03691289Eh
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	-2218.04044905	Eh
Nuclear Repulsion	2440.38315514	Eh
Electronic Energy	-4658.42360420	Eh
One Electron Energy	-7902.76970514	Eh
Two Electron Energy	3244.34610095	Eh
Potential Energy	-4430.08635449	Eh
Kinetic Energy	2212.04590544	Eh
Virial Ratio	2.00270995
Dispersion correction	-0.023448950	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-5.69287	3.93839	-1.75448
y	26.01524	-23.09231	2.92293
z	-6.20047	7.37638	1.17591
μ [Debye]			9.16617

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2218.04044905	Eh
Final Single Point Energy	-2218.063898
CPCM Dielectric	-0.03691289	Eh
Nuclear Repulsion	2440.38315514	Eh
Dispersion correction	-0.023448950	Eh

Report data

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