fenoxasulfone_CONF46_water

Title:	fenoxasulfone_CONF46_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/367762
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_CONF46_water
Cl	0.675011	-3.425607	-0.842610
Cl	-2.802650	1.188562	1.409594
S	2.838978	-0.379540	0.047102
O	2.063678	3.211315	1.075201
O	2.617453	-0.781125	-1.337168
O	4.178044	-0.454719	0.621061
O	-3.668066	-0.823395	-0.431441
N	2.579268	1.979137	1.173755
C	1.387423	3.399088	-0.224933
C	1.443583	2.000284	-0.866123
C	2.262897	1.293189	0.151115
C	2.193119	4.421150	-1.000815
C	-0.023108	3.865706	0.062925
C	1.730678	-1.294541	1.136459
C	0.311420	-1.217642	0.690123
C	-0.257412	-2.117067	-0.204480
C	-0.505998	-0.198595	1.177303
C	-1.821040	-0.084557	0.784775
C	-1.582284	-2.023350	-0.601072
C	-2.386211	-0.998794	-0.112234
C	-4.311298	-1.767493	-1.291911
C	-5.746862	-1.337741	-1.453115
H	0.458328	1.541969	-0.981781
H	1.923572	2.009445	-1.846057
H	3.218742	4.082651	-1.156246
H	1.740252	4.575449	-1.980513
H	2.216712	5.382479	-0.486180
H	-0.576633	3.128196	0.645767
H	-0.023396	4.811505	0.606463
H	-0.556616	4.020658	-0.875054
H	1.865653	-0.870112	2.132430
H	2.126548	-2.312749	1.150963
H	-0.097578	0.510152	1.886711
H	-1.978587	-2.754796	-1.291048
H	-4.252869	-2.767190	-0.851799
H	-3.804820	-1.792479	-2.260981
H	-6.272247	-1.326554	-0.498184
H	-6.257925	-2.043372	-2.107352
H	-5.821177	-0.349029	-1.906134

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	1.728843
Cl2	C18	1.724758
S3	O6	1.458828
S3	O5	1.458269
S3	C11	1.772205
S3	C14	1.803401
O4	C9	1.477473
O4	N8	1.339331
O7	C20	1.332595
O7	C21	1.430202
N8	C11	1.271380
C9	C13	1.513338
C9	C10	1.539783
C9	C12	1.515173
C10	H23	1.092775
C10	H24	1.091212
C10	C11	1.485272
C12	H25	1.091166
C12	H26	1.090277
C12	H27	1.090669
C13	H28	1.090878
C13	H30	1.090158
C13	H29	1.090857
C14	H31	1.091016
C14	C15	1.489773
C14	H32	1.092552
C15	C16	1.390270
C15	C17	1.394264
C16	C19	1.386129
C17	H33	1.082769
C17	C18	1.377105
C18	C20	1.399955
C19	C20	1.391034
C19	H34	1.080803
C21	H36	1.093728
C21	C22	1.507155
C21	H35	1.093849
C22	H38	1.089553
C22	H37	1.089976
C22	H39	1.090092

Solvation input


CPCM Dielectric	-0.04349006Eh
Parameters:
Epsilon	78.3550
Refrac	1.3328
Epsilon function type	CPCM
Radii (Å):
Cl	2.3800
S	2.4900
O	1.5200
N	1.8900
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-2218.03887693	Eh
Nuclear Repulsion	2422.57335597	Eh
Electronic Energy	-4640.61223290	Eh
One Electron Energy	-7866.03015153	Eh
Two Electron Energy	3225.41791863	Eh
Potential Energy	-4430.05267647	Eh
Kinetic Energy	2212.01379955	Eh
Virial Ratio	2.00272380
Dispersion correction	-0.023283748	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-13.35128	9.91170	-3.43959
y	17.25557	-17.05071	0.20486
z	-10.18515	9.21050	-0.97465
μ [Debye]			9.10186

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2218.03887693	Eh
Final Single Point Energy	-2218.06216068
CPCM Dielectric	-0.04349006	Eh
Nuclear Repulsion	2422.57335597	Eh
Dispersion correction	-0.023283748	Eh

Report data

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