fenoxasulfone_CONF118_water

Title:	fenoxasulfone_CONF118_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/367767
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_water
Cl	-0.547033	1.588574	1.687961
Cl	-2.016713	-3.978511	-0.605774
S	2.576235	-0.353594	0.039948
O	0.795037	2.494520	-1.742523
O	2.370569	-1.334620	-1.019449
O	3.916155	-0.146417	0.581982
O	-3.780265	-1.741213	-0.373355
N	1.104997	1.228843	-1.434025
C	1.745696	3.429569	-1.111652
C	2.481790	2.547404	-0.088147
C	2.015108	1.214019	-0.545831
C	0.942230	4.552014	-0.496106
C	2.676459	3.918144	-2.203876
C	1.477469	-0.748009	1.417612
C	0.069898	-0.955951	0.976973
C	-0.910957	0.026279	1.036573
C	-0.305128	-2.195730	0.459890
C	-1.588818	-2.431301	0.023514
C	-2.209695	-0.192845	0.603715
C	-2.566442	-1.430100	0.078987
C	-4.813681	-0.753506	-0.339287
C	-6.056946	-1.366151	-0.929966
H	3.564457	2.656234	-0.152873
H	2.188832	2.744383	0.945979
H	0.261516	4.185196	0.271859
H	1.615820	5.272841	-0.032992
H	0.360366	5.079751	-1.252782
H	3.397524	4.620849	-1.786062
H	3.234504	3.094353	-2.651729
H	2.123452	4.431888	-2.991064
H	1.601294	0.042529	2.158475
H	1.903509	-1.663114	1.837908
H	0.425381	-2.992531	0.415547
H	-2.934161	0.605683	0.680477
H	-4.506136	0.124506	-0.914606
H	-4.989802	-0.438180	0.693175
H	-5.901330	-1.670592	-1.964928
H	-6.857005	-0.626591	-0.917208
H	-6.392267	-2.230343	-0.356617

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	1.731333
Cl2	C18	1.724226
S3	O6	1.460174
S3	C14	1.805771
S3	C11	1.765053
S3	O5	1.458435
O4	N8	1.339098
O4	C9	1.475150
O7	C21	1.429921
O7	C20	1.332205
N8	C11	1.271774
C9	C10	1.538705
C9	C12	1.511402
C9	C13	1.515908
C10	H24	1.092722
C10	H23	1.090046
C10	C11	1.484986
C12	H26	1.089858
C12	H25	1.089815
C12	H27	1.090702
C13	H29	1.091155
C13	H30	1.090603
C13	H28	1.090091
C14	H32	1.093424
C14	H31	1.090487
C14	C15	1.489516
C15	C17	1.394658
C15	C16	1.389390
C16	C19	1.386399
C17	H33	1.081897
C17	C18	1.376146
C18	C20	1.400439
C19	H34	1.080921
C19	C20	1.390470
C21	H35	1.093838
C21	H36	1.093813
C21	C22	1.506633
C22	H39	1.089953
C22	H37	1.089976
C22	H38	1.089590

Solvation input


CPCM Dielectric	-0.04497550Eh
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	-2218.03911381	Eh
Nuclear Repulsion	2419.40723157	Eh
Electronic Energy	-4637.44634538	Eh
One Electron Energy	-7860.89237634	Eh
Two Electron Energy	3223.44603096	Eh
Potential Energy	-4430.07188302	Eh
Kinetic Energy	2212.03276921	Eh
Virial Ratio	2.00271531
Dispersion correction	-0.022764190	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-5.51628	3.95326	-1.56302
y	25.00148	-22.05156	2.94992
z	-5.66391	7.51479	1.85087
μ [Debye]			9.70247

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2218.03911381	Eh
Final Single Point Energy	-2218.061878
CPCM Dielectric	-0.0449755	Eh
Nuclear Repulsion	2419.40723157	Eh
Dispersion correction	-0.022764190	Eh

Report data

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