penoxsulam_CONF61_water

Title:	penoxsulam_CONF61_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/429693
Program:	Orca 5.0.2 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C16H14F5N5O5S
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

46
penoxsulam_CONF61_water
S	-2.423775	-0.130206	0.653934
F	-2.804770	1.829949	-3.498847
F	-2.232759	-0.116225	-2.849548
F	-3.912315	0.906592	-1.927072
F	1.825733	1.242547	1.771872
F	2.219228	1.786820	3.859102
O	-0.906799	1.730459	2.123537
O	-3.361077	0.282082	1.678795
O	-2.868737	-1.014030	-0.399697
O	3.642965	-2.947005	1.805753
O	1.498219	-1.170196	-2.810935
N	-1.213272	-0.951405	1.446694
N	1.394365	-1.595415	-0.612239
N	0.963096	-1.860777	1.514581
N	0.143904	-1.133133	-0.468550
N	3.331505	-2.085243	-1.744480
C	-1.642382	1.318279	-0.051922
C	-1.752137	1.704885	-1.400412
C	-0.860405	2.082420	0.828994
C	-1.011353	2.783773	-1.851126
C	-0.039662	-1.311812	0.816096
C	-0.112131	3.152831	0.347098
C	-2.676973	1.062125	-2.410405
C	1.879459	-2.021559	0.582752
C	-0.185172	3.484158	-0.985331
C	3.199254	-2.530991	0.611010
C	2.130250	-1.632512	-1.757414
C	0.065248	2.173951	3.054209
C	3.870350	-2.533655	-0.578282
C	1.280099	1.271599	3.021241
C	4.964809	-3.459167	1.862108
C	2.215031	-1.133664	-4.046757
H	-1.136725	-0.765683	2.441934
H	-1.068329	3.104766	-2.879441
H	0.516549	3.740371	0.999322
H	0.394906	4.316174	-1.359410
H	0.345844	3.218867	2.912127
H	-0.404128	2.090240	4.033749
H	4.885212	-2.898856	-0.653558
H	1.065007	0.246301	3.320727
H	5.139655	-3.746327	2.895473
H	5.700403	-2.704462	1.573325
H	5.083175	-4.337989	1.223894
H	3.082162	-0.478015	-3.978163
H	2.531189	-2.130300	-4.351028
H	1.516594	-0.736307	-4.776911

Atom		x	y	z	BASIS SET
Atom		x	y	z	TYPE	(Primitive) / [Contracted]

MOLECULAR INFO


Multiplicity	1
Charge	0

Bond distances

Atom1	Atom2	Distance
S1	C17	1.790787
S1	N12	1.663777
S1	O8	1.448743
S1	O9	1.445432
F2	C23	1.338130
F3	C23	1.333672
F4	C23	1.335616
F5	C30	1.363629
F6	C30	1.359936
O7	C19	1.342338
O7	C28	1.416937
O10	C26	1.340656
O10	C31	1.418717
O11	C27	1.312671
O11	C32	1.429129
N12	H33	1.015310
N12	C21	1.380184
N13	C27	1.361737
N13	C24	1.358278
N13	N15	1.340897
N14	C24	1.316768
N14	C21	1.339689
N15	C21	1.309938
N16	C29	1.360678
N16	C27	1.283801
C17	C18	1.407102
C17	C19	1.404070
C18	C20	1.384162
C18	C23	1.512795
C19	C22	1.392091
C20	C25	1.386620
C20	H34	1.078756
C22	H35	1.079740
C22	C25	1.374947
C24	C26	1.414984
C25	H36	1.081053
C26	C29	1.365574
C28	H38	1.089413
C28	H37	1.091224
C28	C30	1.513667
C29	H39	1.081195
C30	H40	1.089584
C31	H43	1.092546
C31	H42	1.092737
C31	H41	1.086681
C32	H44	1.089264
C32	H46	1.085740
C32	H45	1.088954

Solvation input


CPCM Dielectric	-0.06594557Eh
Parameters:
Epsilon	78.3550
Refrac	1.3328
Epsilon function type	CPCM
Radii (Å):
S	2.4900
F	1.7300
O	1.5200
N	1.8900
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-2165.62440461	Eh
Nuclear Repulsion	3970.47119270	Eh
Electronic Energy	-6136.09559731	Eh
One Electron Energy	-10883.79810036	Eh
Two Electron Energy	4747.70250305	Eh
Potential Energy	-4323.86081393	Eh
Kinetic Energy	2158.23640931	Eh
Virial Ratio	2.00342316
Dispersion correction	-0.027603177	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	30.09530	-25.35189	4.74341
y	-6.30376	8.12552	1.82176
z	3.98009	-3.39445	0.58564
μ [Debye]			13.00093

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2165.62440461	Eh
Final Single Point Energy	-2165.65200779
CPCM Dielectric	-0.06594557	Eh
Nuclear Repulsion	3970.4711927	Eh
Dispersion correction	-0.027603177	Eh

Report data

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